(2E)-N-{[7-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 755779
• 分子式: C24H26N4O2S
• 平均质量: 434.55384
• 单一同位素质量: 434.17764709
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)/C=C/c4sccc4)c(nc3)C)CC2)c(cc([nH]1)C)C
• Canonical SMILES: O=C(/C=C/c1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C24H26N4O2S/c1-15-11-16(2)27-23(15)24(30)28-9-8-20-18(14-28)12-25-17(3)21(20)13-26-22(29)7-6-19-5-4-10-31-19/h4-7,10-12,27H,8-9,13-14H2,1-3H3,(H,26,29)/b7-6+
• InChIKey: IVOTVHDQRFNZDV-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[7-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[7-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-({7-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-(2-thienyl)acrylamide

理论计算性质

JChem

• Acid pKa: 14.772547
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7082994
• LogD (pH = 7.4): 2.876421
• Log P: 2.879094
• 摩尔折射率: 125.3371 cm^3
• 极化性: 46.306248 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -7.24
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5