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

• ChemBase编号: 401685
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H24N4O2/c1-13-18(17-6-7-22-10-15(17)11-23-13)12-24-21(26)20-8-14-4-5-16(27-3)9-19(14)25(20)2/h4-5,8-9,11,22H,6-7,10,12H2,1-3H3,(H,24,26)
• InChIKey: GIEPXMSZIWRFNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: 6-methoxy-1-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]indole-2-carboxamide
• 别名: 6-methoxy-1-methyl-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: 14.891068
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6601044
• LogD (pH = 7.4): -0.12786154
• Log P: 1.3687383
• 摩尔折射率: 105.9618 cm^3
• 极化性: 41.1901 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -1.39
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4