N,1-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-indole-6-carboxamide

• ChemBase编号: 771935
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: C(=O)(c1cc2n(ccc2cc1)C)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1ccc2c(c1)n(C)cc2)C
• InChI: InChI=1S/C17H19N5O/c1-18-17-19-9-12(10-20-17)11-22(3)16(23)14-5-4-13-6-7-21(2)15(13)8-14/h4-10H,11H2,1-3H3,(H,18,19,20)
• InChIKey: CZJJJVBUCNYWQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-indole-6-carboxamide
• IUPAC传统名: N,1-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}indole-6-carboxamide
• 别名: N,1-dimethyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.555765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5445439
• LogD (pH = 7.4): 1.5461823
• Log P: 1.5462033
• 摩尔折射率: 92.3297 cm^3
• 极化性: 34.592632 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 0.53
• LOG S: -1.91
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4