N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 758216
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1c(nccc1C(=O)NC(Cc1[nH]nc(c1)C)C)C(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C15H21N5O/c1-9(2)14-16-6-5-13(18-14)15(21)17-10(3)7-12-8-11(4)19-20-12/h5-6,8-10H,7H2,1-4H3,(H,17,21)(H,19,20)
• InChIKey: XXWQYNYFQMCIHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-isopropyl-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]pyrimidine-4-carboxamide
• 别名: 2-isopropyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]pyrimidine-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.59

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.035773
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7322768
• LogD (pH = 7.4): 1.7335961
• Log P: 1.733613
• 摩尔折射率: 82.2044 cm^3
• 极化性: 30.525398 Å^3
• 极化表面积: 83.56 Å^2