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

• ChemBase编号: 688260
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n1(ncc(c1)CN(C(=O)c1cnc(nc1)NCC)C)C(C)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1cnn(c1)C(C)C)C
• InChI: InChI=1S/C15H22N6O/c1-5-16-15-17-7-13(8-18-15)14(22)20(4)9-12-6-19-21(10-12)11(2)3/h6-8,10-11H,5,9H2,1-4H3,(H,16,17,18)
• InChIKey: PWEGZFZNIHCRNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.321038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78165853
• LogD (pH = 7.4): 0.78181416
• Log P: 0.7818161
• 摩尔折射率: 99.1659 cm^3
• 极化性: 31.744513 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: -0.43
• LOG S: -2.35
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6