2-cyclopropyl-4-hydroxy-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 333969
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1c(c(C(=O)NC(c2n(ncc2)C)CC)cnc1C1CC1)O
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1cnc(nc1O)C1CC1
• InChI: InChI=1S/C15H19N5O2/c1-3-11(12-6-7-17-20(12)2)18-14(21)10-8-16-13(9-4-5-9)19-15(10)22/h6-9,11H,3-5H2,1-2H3,(H,18,21)(H,16,19,22)
• InChIKey: HYTMQEWNRUIRHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-hydroxy-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-hydroxy-N-[1-(2-methylpyrazol-3-yl)propyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-4-hydroxy-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.89335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1278968
• LogD (pH = 7.4): 2.127866
• Log P: 2.1280026
• 摩尔折射率: 93.3517 cm^3
• 极化性: 30.439518 Å^3
• 极化表面积: 92.93 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: 2
• Log P: 0.7
• LOG S: -2.0
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5