N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 351896
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2cnc(nc2O)Cn2cncn2)CC1
• InChI: InChI=1S/C18H22N8O2/c1-12-5-13(2)26(24-12)9-18(3-4-18)8-21-16(27)14-6-20-15(23-17(14)28)7-25-11-19-10-22-25/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,21,27)(H,20,23,28)
• InChIKey: CICWWCKQCPFKGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-4-hydroxy-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.780208
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.9463609
• LogD (pH = 7.4): 0.94938284
• Log P: 0.94959974
• 摩尔折射率: 125.7487 cm^3
• 极化性: 37.76939 Å^3
• 极化表面积: 123.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.31
• 极化表面积: 123.64 Å^2
• 可自由旋转的化学键: 7