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

• ChemBase编号: 794263
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: C(=O)(c1cnc(nc1)NCC)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C18H20N6O/c1-3-19-18-20-11-15(12-21-18)17(25)23(2)13-14-5-7-16(8-6-14)24-10-4-9-22-24/h4-12H,3,13H2,1-2H3,(H,19,20,21)
• InChIKey: GCCOVCDLWJVCMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.321114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6662472
• LogD (pH = 7.4): 1.6663898
• Log P: 1.6663916
• 摩尔折射率: 99.4568 cm^3
• 极化性: 36.546185 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: 0.64
• LOG S: -2.2
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6