N,4-dimethyl-2-(propan-2-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 788870
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(C(=O)N(Cc2cc(n3nccc3)ccc2)C)c(nc(nc1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)C(C)C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H23N5O/c1-14(2)19-21-12-18(15(3)23-19)20(26)24(4)13-16-7-5-8-17(11-16)25-10-6-9-22-25/h5-12,14H,13H2,1-4H3
• InChIKey: QRLGFNFGVAUZKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-2-(propan-2-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-isopropyl-N,4-dimethyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-isopropyl-N,4-dimethyl-N-[3-(1H-pyrazol-1-yl)benzyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9099016
• LogD (pH = 7.4): 2.91007
• Log P: 2.910072
• 摩尔折射率: 102.9857 cm^3
• 极化性: 38.936756 Å^3
• 极化表面积: 63.91 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: 1.72
• LOG S: -3.22
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5