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

• ChemBase编号: 647015
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(C(=O)N(Cc2c(n3nccc3)cccc2)C)c(nc(nc1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)C1CC1)Cc1ccccc1n1cccn1
• InChI: InChI=1S/C20H21N5O/c1-14-17(12-21-19(23-14)15-8-9-15)20(26)24(2)13-16-6-3-4-7-18(16)25-11-5-10-22-25/h3-7,10-12,15H,8-9,13H2,1-2H3
• InChIKey: ZHOHYDPICWBBOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4394867
• LogD (pH = 7.4): 2.439636
• Log P: 2.439638
• 摩尔折射率: 101.1835 cm^3
• 极化性: 38.20761 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: 1.21
• LOG S: -2.77
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5