2-cyclopropyl-4-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 326465
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: S(=O)(=O)(CCNC(=O)c1c(nc(nc1)C1CC1)C)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)c1cnc(nc1C)C1CC1)C
• InChI: InChI=1S/C15H23N3O3S/c1-10(2)9-22(20,21)7-6-16-15(19)13-8-17-14(12-4-5-12)18-11(13)3/h8,10,12H,4-7,9H2,1-3H3,(H,16,19)
• InChIKey: XFCVWZXNJLPFBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[2-(isobutylsulfonyl)ethyl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.543403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5934831
• LogD (pH = 7.4): 0.59357876
• Log P: 0.5935803
• 摩尔折射率: 85.0411 cm^3
• 极化性: 33.13602 Å^3
• 极化表面积: 89.02 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: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.0
• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 7