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

• ChemBase编号: 318961
• 分子式: C27H27N5O2S
• 平均质量: 485.60058
• 单一同位素质量: 485.18854613
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N2Cc3c(c(CNC(=O)c4cscc4)c(nc3)C)CC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cscc1)C
• InChI: InChI=1S/C27H27N5O2S/c1-17-11-18(2)32(30-17)23-6-4-5-20(12-23)27(34)31-9-7-24-22(15-31)13-28-19(3)25(24)14-29-26(33)21-8-10-35-16-21/h4-6,8,10-13,16H,7,9,14-15H2,1-3H3,(H,29,33)
• InChIKey: JTZBHCOHRGLPIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.868499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.77317
• LogD (pH = 7.4): 2.9425895
• Log P: 2.9452791
• 摩尔折射率: 139.083 cm^3
• 极化性: 51.941364 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 4.08
• LOG S: -7.93
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5