4-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methyl-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 539032
• 分子式: C19H17N7O2
• 平均质量: 375.38398
• 单一同位素质量: 375.14437282
• SMILES: c1(C(=O)N(Cc2c3c(cncc3)ccc2)C)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)Cn1cncn1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C19H17N7O2/c1-25(9-14-4-2-3-13-7-20-6-5-15(13)14)19(28)16-8-22-17(24-18(16)27)10-26-12-21-11-23-26/h2-8,11-12H,9-10H2,1H3,(H,22,24,27)
• InChIKey: YDEJPZFEMDVGAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methyl-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methyl-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methyl-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.771111
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4538218
• LogD (pH = 7.4): 1.5626727
• Log P: 1.564504
• 摩尔折射率: 114.9952 cm^3
• 极化性: 39.15637 Å^3
• 极化表面积: 109.92 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: 7
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.59
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 5