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

• ChemBase编号: 590523
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1n(c(cc1C)C)CCCNC(=O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: Cc1nn(c(c1)C)CCCNC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-14-11-15(2)25(24-14)10-6-9-20-18(26)16-12-21-19(22-13-16)23-17-7-4-3-5-8-17/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H,20,26)(H,21,22,23)
• InChIKey: KVSRXLYVXQNLIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.757673
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8601708
• LogD (pH = 7.4): 1.8631952
• Log P: 1.8632358
• 摩尔折射率: 112.7286 cm^3
• 极化性: 37.56067 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.43
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7