(2E)-N-[(3-methyl-7-{2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 497305
• 分子式: C24H29N5O2S2
• 平均质量: 483.64936
• 单一同位素质量: 483.17626719
• SMILES: C1(=S)N[C@H](CC(=O)N2Cc3c(c(CNC(=O)/C=C/c4sccc4)c(nc3)C)CC2)C[C@H](N1)C
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)C[C@@H]1C[C@@H](C)NC(=S)N1)/C=C/c1cccs1
• InChI: InChI=1S/C24H29N5O2S2/c1-15-10-18(28-24(32)27-15)11-23(31)29-8-7-20-17(14-29)12-25-16(2)21(20)13-26-22(30)6-5-19-4-3-9-33-19/h3-6,9,12,15,18H,7-8,10-11,13-14H2,1-2H3,(H,26,30)(H2,27,28,32)/b6-5+/t15-,18+/m1/s1
• InChIKey: RJPVKWGPPPEUHD-IJVDXJMESA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-[(3-methyl-7-{2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-[(3-methyl-7-{2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetyl}-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methyl]-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-[(3-methyl-7-{[(4S*,6R*)-6-methyl-2-thioxohexahydro-4-pyrimidinyl]acetyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(2-thienyl)acrylamide

理论计算性质

JChem

• Acid pKa: 14.15529
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4177377
• LogD (pH = 7.4): 1.5858847
• Log P: 1.5885581
• 摩尔折射率: 135.892 cm^3
• 极化性: 51.718464 Å^3
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.59
• LOG S: -7.37
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 6