N-{[4-(aminomethyl)phenyl]methyl}-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 693337
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(C(=O)NCc2ccc(cc2)CN)c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)NCc1ccc(cc1)CN
• InChI: InChI=1S/C16H20N4O/c1-2-3-15-14(10-18-11-20-15)16(21)19-9-13-6-4-12(8-17)5-7-13/h4-7,10-11H,2-3,8-9,17H2,1H3,(H,19,21)
• InChIKey: PZMOQYZLYFKXII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.171466
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7370305
• LogD (pH = 7.4): -0.7968942
• Log P: 1.2507681
• 摩尔折射率: 83.6028 cm^3
• 极化性: 31.617325 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.41
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 6