2-amino-N-(1H-indol-5-ylmethyl)-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 397141
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: c1(c(nc(nc1)N)c1ccccc1)C(=O)NCc1cc2c([nH]cc2)cc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)NCc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H17N5O/c21-20-24-12-16(18(25-20)14-4-2-1-3-5-14)19(26)23-11-13-6-7-17-15(10-13)8-9-22-17/h1-10,12,22H,11H2,(H,23,26)(H2,21,24,25)
• InChIKey: ZIQSHOGUQJSTIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(1H-indol-5-ylmethyl)-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-(1H-indol-5-ylmethyl)-4-phenylpyrimidine-5-carboxamide
• 别名: 2-amino-N-(1H-indol-5-ylmethyl)-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.499784
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8289673
• LogD (pH = 7.4): 2.8302069
• Log P: 2.8302226
• 摩尔折射率: 101.8071 cm^3
• 极化性: 40.152546 Å^3
• 极化表面积: 96.69 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: 3
• Log P: 2.58
• LOG S: -3.91
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4