2-amino-N-butyl-4-methyl-N-[(2-methylphenyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 385769
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(C(=O)N(Cc2c(C)cccc2)CCCC)c(nc(nc1)N)C
• Canonical SMILES: CCCCN(C(=O)c1cnc(nc1C)N)Cc1ccccc1C
• InChI: InChI=1S/C18H24N4O/c1-4-5-10-22(12-15-9-7-6-8-13(15)2)17(23)16-11-20-18(19)21-14(16)3/h6-9,11H,4-5,10,12H2,1-3H3,(H2,19,20,21)
• InChIKey: SYNHBUWDFXAXDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-butyl-4-methyl-N-[(2-methylphenyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-butyl-4-methyl-N-[(2-methylphenyl)methyl]pyrimidine-5-carboxamide
• 别名: 2-amino-N-butyl-4-methyl-N-(2-methylbenzyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.989482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8887496
• LogD (pH = 7.4): 2.8907263
• Log P: 2.8907516
• 摩尔折射率: 94.3594 cm^3
• 极化性: 34.840763 Å^3
• 极化表面积: 72.11 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: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.28
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 6