N-({3-methyl-7-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-3-carboxamide

• ChemBase编号: 394774
• 分子式: C26H27N5O2S
• 平均质量: 473.58988
• 单一同位素质量: 473.18854613
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1Cc2c(c(CNC(=O)c3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1cscc1)C)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C26H27N5O2S/c1-17-22(14-28-26(33)19-9-12-34-16-19)21-7-10-30(15-20(21)13-27-17)25(32)8-11-31-18(2)29-23-5-3-4-6-24(23)31/h3-6,9,12-13,16H,7-8,10-11,14-15H2,1-2H3,(H,28,33)
• InChIKey: NHWRKBPOXDOALU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-3-carboxamide
• IUPAC传统名: N-({3-methyl-7-[3-(2-methyl-1,3-benzodiazol-1-yl)propanoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)thiophene-3-carboxamide
• 别名: N-({3-methyl-7-[3-(2-methyl-1H-benzimidazol-1-yl)propanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.8685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3666762
• LogD (pH = 7.4): 2.192619
• Log P: 2.2189412
• 摩尔折射率: 132.7558 cm^3
• 极化性: 51.313404 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -6.65
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6