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

• ChemBase编号: 628789
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1[nH]c3c(c1C)c(C)ccc3C)CCNC2
• InChI: InChI=1S/C22H26N4O/c1-12-5-6-13(2)20-19(12)14(3)21(26-20)22(27)25-11-18-15(4)24-10-16-9-23-8-7-17(16)18/h5-6,10,23,26H,7-9,11H2,1-4H3,(H,25,27)
• InChIKey: RSQSZGRNQLPGBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.191802
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.18584505
• LogD (pH = 7.4): 1.3463978
• Log P: 2.8429976
• 摩尔折射率: 109.7255 cm^3
• 极化性: 42.225098 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.43
• LOG S: -3.47
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3