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

• ChemBase编号: 704859
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(cn(c2c1cccc2)CC(=O)NCc1c2c(cnc1C)CNCC2)C(=O)N
• Canonical SMILES: O=C(Cn1cc(c2c1cccc2)C(=O)N)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H23N5O2/c1-13-17(15-6-7-23-8-14(15)9-24-13)10-25-20(27)12-26-11-18(21(22)28)16-4-2-3-5-19(16)26/h2-5,9,11,23H,6-8,10,12H2,1H3,(H2,22,28)(H,25,27)
• InChIKey: VSZBJIXBRAFFSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.556052
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7514005
• LogD (pH = 7.4): -1.2191621
• Log P: 0.27744913
• 摩尔折射率: 107.5279 cm^3
• 极化性: 41.797592 Å^3
• 极化表面积: 102.04 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: 4
• 质子供体: 3
• Log P: -0.26
• LOG S: -1.74
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 5