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

• ChemBase编号: 609090
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: n1c(onc1C)CN(C(=O)c1nc(nc(c1)CC(C)C)N)C
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)N(Cc1onc(n1)C)C)C
• InChI: InChI=1S/C14H20N6O2/c1-8(2)5-10-6-11(18-14(15)17-10)13(21)20(4)7-12-16-9(3)19-22-12/h6,8H,5,7H2,1-4H3,(H2,15,17,18)
• InChIKey: ZNRDQGWMTHRGEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.143476
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2838395
• LogD (pH = 7.4): 1.2844017
• Log P: 1.2844088
• 摩尔折射率: 83.4166 cm^3
• 极化性: 30.043776 Å^3
• 极化表面积: 111.03 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: 6
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.01
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 5