2-amino-N-{[4-(aminomethyl)phenyl]methyl}-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 657887
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(c(nc(nc1)N)c1ccccc1)C(=O)NCc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)CNC(=O)c1cnc(nc1c1ccccc1)N
• InChI: InChI=1S/C19H19N5O/c20-10-13-6-8-14(9-7-13)11-22-18(25)16-12-23-19(21)24-17(16)15-4-2-1-3-5-15/h1-9,12H,10-11,20H2,(H,22,25)(H2,21,23,24)
• InChIKey: RZCZGNCEECXJAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{[4-(aminomethyl)phenyl]methyl}-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-{[4-(aminomethyl)phenyl]methyl}-4-phenylpyrimidine-5-carboxamide
• 别名: 2-amino-N-[4-(aminomethyl)benzyl]-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.518673
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1318096
• LogD (pH = 7.4): -0.19045849
• Log P: 1.8572291
• 摩尔折射率: 99.194 cm^3
• 极化性: 38.28567 Å^3
• 极化表面积: 106.92 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: 3
• Log P: 1.53
• LOG S: -2.94
• 极化表面积: 106.92 Å^2
• 可自由旋转的化学键: 5