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

• ChemBase编号: 389186
• 分子式: C27H28N4O2S
• 平均质量: 472.60182
• 单一同位素质量: 472.19329716
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)Cc2c(c(CNC(=O)c3sc(cc3)C)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccc(s1)C)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H28N4O2S/c1-17-7-9-25(34-17)27(33)30-15-23-18(2)28-14-20-16-31(12-11-21(20)23)26(32)10-8-19-13-29-24-6-4-3-5-22(19)24/h3-7,9,13-14,29H,8,10-12,15-16H2,1-2H3,(H,30,33)
• InChIKey: UKXCSHIXZYQJBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.473013
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6595066
• LogD (pH = 7.4): 3.827652
• Log P: 3.8303254
• 摩尔折射率: 135.5594 cm^3
• 极化性: 52.203438 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 2.7
• LOG S: -7.32
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6