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

• ChemBase编号: 728963
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(C(=O)N(Cc2ccc(n3nccc3)cc2)C)c(nc(nc1)N(C)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)N(C)C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H22N6O/c1-14-17(12-20-19(22-14)23(2)3)18(26)24(4)13-15-6-8-16(9-7-15)25-11-5-10-21-25/h5-12H,13H2,1-4H3
• InChIKey: XTIJRMHJNMTCLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.075193
• LogD (pH = 7.4): 2.0762067
• Log P: 2.0762196
• 摩尔折射率: 103.5345 cm^3
• 极化性: 38.309643 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 1.96
• LOG S: -3.43
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5