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

• ChemBase编号: 846630
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1cnc(nc1)NCC)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C18H21N7O/c1-4-19-18-21-9-14(10-22-18)17(26)24-12(2)15-11-23-25(13(15)3)16-7-5-6-8-20-16/h5-12H,4H2,1-3H3,(H,24,26)(H,19,21,22)
• InChIKey: XKVCWUVFXHHMBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.704688
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4354209
• LogD (pH = 7.4): 1.4356341
• Log P: 1.435637
• 摩尔折射率: 102.2852 cm^3
• 极化性: 36.76172 Å^3
• 极化表面积: 97.62 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: 5
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.21
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6