N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methoxypyrimidine-5-carboxamide

• ChemBase编号: 642272
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)c1cnc(nc1)OC)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1cnc(nc1)OC)C
• InChI: InChI=1S/C19H22N4O2/c1-5-16-12(3)15-7-11(2)6-13(17(15)23-16)8-20-18(24)14-9-21-19(25-4)22-10-14/h6-7,9-10,23H,5,8H2,1-4H3,(H,20,24)
• InChIKey: KUUCBDBKDPNHFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methoxypyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methoxypyrimidine-5-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methoxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.171773
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2173278
• LogD (pH = 7.4): 3.2173276
• Log P: 3.217328
• 摩尔折射率: 98.5618 cm^3
• 极化性: 37.664413 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 3.32
• LOG S: -4.5
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5