2-amino-6-(propan-2-yl)-N-[(trimethyl-1H-imidazol-2-yl)methyl]pyrimidine-4-carboxamide

• ChemBase编号: 608460
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n1c(n(c(c1C)C)C)CNC(=O)c1nc(nc(c1)C(C)C)N
• Canonical SMILES: Nc1nc(cc(n1)C(C)C)C(=O)NCc1nc(c(n1C)C)C
• InChI: InChI=1S/C15H22N6O/c1-8(2)11-6-12(20-15(16)19-11)14(22)17-7-13-18-9(3)10(4)21(13)5/h6,8H,7H2,1-5H3,(H,17,22)(H2,16,19,20)
• InChIKey: SNEBERJCKJSVLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(propan-2-yl)-N-[(trimethyl-1H-imidazol-2-yl)methyl]pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-6-isopropyl-N-[(trimethylimidazol-2-yl)methyl]pyrimidine-4-carboxamide
• 别名: 2-amino-6-isopropyl-N-[(1,4,5-trimethyl-1H-imidazol-2-yl)methyl]-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.064955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.096520096
• LogD (pH = 7.4): 0.9270734
• Log P: 0.9684316
• 摩尔折射率: 86.297 cm^3
• 极化性: 31.53012 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -4.56
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 3