2-(dimethylamino)-4-methyl-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 401178
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nc(c(C(=O)NC(c2c(n3nccc3)cccc2)C)cn1)C)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NC(c1ccccc1n1cccn1)C
• InChI: InChI=1S/C19H22N6O/c1-13(15-8-5-6-9-17(15)25-11-7-10-21-25)22-18(26)16-12-20-19(24(3)4)23-14(16)2/h5-13H,1-4H3,(H,22,26)
• InChIKey: VAXZKGSTAOKIFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-{1-[2-(pyrazol-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.160471
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2680728
• LogD (pH = 7.4): 2.2691052
• Log P: 2.2691185
• 摩尔折射率: 103.0566 cm^3
• 极化性: 38.31081 Å^3
• 极化表面积: 75.94 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: 3.04
• LOG S: -4.35
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5