N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 621487
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1([nH]c2c(c1C)cccc2)CN(C(=O)c1cnc(nc1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)c1cccnc1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C21H19N5O/c1-14-17-7-3-4-8-18(17)25-19(14)13-26(2)21(27)16-11-23-20(24-12-16)15-6-5-9-22-10-15/h3-12,25H,13H2,1-2H3
• InChIKey: KAMFQQNCFLAGQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 16.756258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.625301
• LogD (pH = 7.4): 2.6335099
• Log P: 2.6336157
• 摩尔折射率: 115.4661 cm^3
• 极化性: 41.02488 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 1.62
• LOG S: -3.19
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4