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

• ChemBase编号: 794344
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(ncc(c1)CCNC(=O)c1c(nc(nc1)N(C)C)C)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-14-17(12-21-19(23-14)24(2)3)18(26)20-10-9-15-11-22-25(13-15)16-7-5-4-6-8-16/h4-8,11-13H,9-10H2,1-3H3,(H,20,26)
• InChIKey: RCILTVIZYQQTFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.099671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.14017
• LogD (pH = 7.4): 2.1411915
• Log P: 2.1412046
• 摩尔折射率: 103.3928 cm^3
• 极化性: 38.312214 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.99
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6