2-cyclopropyl-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 346160
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: n1(nc(cc1C)C)CCNC(=O)c1cnc(nc1)C1CC1
• Canonical SMILES: Cc1nn(c(c1)C)CCNC(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C15H19N5O/c1-10-7-11(2)20(19-10)6-5-16-15(21)13-8-17-14(18-9-13)12-3-4-12/h7-9,12H,3-6H2,1-2H3,(H,16,21)
• InChIKey: KBQZDTSPFFXIOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.148622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7749004
• LogD (pH = 7.4): 0.7778481
• Log P: 0.77788657
• 摩尔折射率: 91.4546 cm^3
• 极化性: 29.724506 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.86
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5