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

• ChemBase编号: 339878
• 分子式: C26H27N5O2S
• 平均质量: 473.58988
• 单一同位素质量: 473.18854613
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCc1c2c(CN(C(=O)CCc3c(ncs3)C)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1cc2c([nH]1)cccc2)C)CCc1scnc1C
• InChI: InChI=1S/C26H27N5O2S/c1-16-21(13-28-26(33)23-11-18-5-3-4-6-22(18)30-23)20-9-10-31(14-19(20)12-27-16)25(32)8-7-24-17(2)29-15-34-24/h3-6,11-12,15,30H,7-10,13-14H2,1-2H3,(H,28,33)
• InChIKey: ILJUDPXAJSUQGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.362209
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.943035
• LogD (pH = 7.4): 2.111505
• Log P: 2.1141865
• 摩尔折射率: 133.2287 cm^3
• 极化性: 51.31476 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -6.7
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6