2-amino-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-(2-methylpropyl)pyrimidine-4-carboxamide

• ChemBase编号: 627205
• 分子式: C14H21N7O
• 平均质量: 303.36284
• 单一同位素质量: 303.18075833
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1nc(nc(c1)CC(C)C)N)C
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)NC(c1n[nH]c(n1)C)C)C
• InChI: InChI=1S/C14H21N7O/c1-7(2)5-10-6-11(19-14(15)18-10)13(22)16-8(3)12-17-9(4)20-21-12/h6-8H,5H2,1-4H3,(H,16,22)(H2,15,18,19)(H,17,20,21)
• InChIKey: MGFPCXAQJUUTTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-(2-methylpropyl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-(2-methylpropyl)pyrimidine-4-carboxamide
• 别名: 2-amino-6-isobutyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.027055
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.416224
• LogD (pH = 7.4): 1.4073963
• Log P: 1.4172505
• 摩尔折射率: 85.2592 cm^3
• 极化性: 30.823824 Å^3
• 极化表面积: 122.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.22
• LOG S: -2.45
• 极化表面积: 122.47 Å^2
• 可自由旋转的化学键: 5