2-amino-6-methyl-N-(4-pentanamidophenyl)pyrimidine-4-carboxamide

• ChemBase编号: 467591
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1c(nc(cc1C(=O)Nc1ccc(NC(=O)CCCC)cc1)C)N
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)NC(=O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C17H21N5O2/c1-3-4-5-15(23)20-12-6-8-13(9-7-12)21-16(24)14-10-11(2)19-17(18)22-14/h6-10H,3-5H2,1-2H3,(H,20,23)(H,21,24)(H2,18,19,22)
• InChIKey: WMQBJXGPSJREPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-methyl-N-(4-pentanamidophenyl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-6-methyl-N-(4-pentanamidophenyl)pyrimidine-4-carboxamide
• 别名: 2-amino-6-methyl-N-[4-(pentanoylamino)phenyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.333002
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.3360043
• LogD (pH = 7.4): 2.3360786
• Log P: 2.3360844
• 摩尔折射率: 95.8136 cm^3
• 极化性: 34.47718 Å^3
• 极化表面积: 110.0 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: 3
• Log P: 2.57
• LOG S: -3.78
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 6