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

• ChemBase编号: 576053
• 分子式: C23H24N4O2S3
• 平均质量: 484.65726
• 单一同位素质量: 484.10613903
• SMILES: N1(C(=O)CSc2nc(cs2)C)Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C23H24N4O2S3/c1-15-13-31-23(26-15)32-14-22(29)27-8-7-19-17(12-27)10-24-16(2)20(19)11-25-21(28)6-5-18-4-3-9-30-18/h3-6,9-10,13H,7-8,11-12,14H2,1-2H3,(H,25,28)/b6-5+
• InChIKey: NBZPNGZDWBCHHJ-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-[(3-methyl-7-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]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-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]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-{[(4-methyl-1,3-thiazol-2-yl)thio]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: 14.981985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6070633
• LogD (pH = 7.4): 2.7752488
• Log P: 2.7779226
• 摩尔折射率: 131.518 cm^3
• 极化性: 49.762806 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -6.91
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7