2-amino-6-methyl-N-(5-methyl-2-pentanamidophenyl)pyrimidine-4-carboxamide

• ChemBase编号: 625992
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(nc(cc1C(=O)Nc1c(NC(=O)CCCC)ccc(c1)C)C)N
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)c1cc(C)nc(n1)N)C
• InChI: InChI=1S/C18H23N5O2/c1-4-5-6-16(24)21-13-8-7-11(2)9-14(13)22-17(25)15-10-12(3)20-18(19)23-15/h7-10H,4-6H2,1-3H3,(H,21,24)(H,22,25)(H2,19,20,23)
• InChIKey: HUXPLKRQLYGBEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-methyl-N-(5-methyl-2-pentanamidophenyl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-6-methyl-N-(5-methyl-2-pentanamidophenyl)pyrimidine-4-carboxamide
• 别名: 2-amino-6-methyl-N-[5-methyl-2-(pentanoylamino)phenyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.958455
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.8494263
• LogD (pH = 7.4): 2.8494933
• Log P: 2.8495057
• 摩尔折射率: 100.8548 cm^3
• 极化性: 36.240086 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: 2.85
• LOG S: -4.13
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 6