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

• ChemBase编号: 616680
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1c(n[nH]c1CNC(=O)c1nc(nc(c1)CC(C)C)N)c1ccccc1
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)NCc1[nH]nc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H21N7O/c1-11(2)8-13-9-14(22-18(19)21-13)17(26)20-10-15-23-16(25-24-15)12-6-4-3-5-7-12/h3-7,9,11H,8,10H2,1-2H3,(H,20,26)(H2,19,21,22)(H,23,24,25)
• InChIKey: HVCFWYSTQKUQSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.050593
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.7342777
• LogD (pH = 7.4): 2.6511803
• Log P: 2.7360945
• 摩尔折射率: 111.552 cm^3
• 极化性: 37.44538 Å^3
• 极化表面积: 122.47 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: 5
• 质子供体: 3
• Log P: 3.06
• LOG S: -4.38
• 极化表面积: 122.47 Å^2
• 可自由旋转的化学键: 6