2-(ethylamino)-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 826995
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(n(ncc1)C)C(NC(=O)c1cnc(nc1)NCC)CC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC(c1ccnn1C)CC
• InChI: InChI=1S/C14H20N6O/c1-4-11(12-6-7-18-20(12)3)19-13(21)10-8-16-14(15-5-2)17-9-10/h6-9,11H,4-5H2,1-3H3,(H,19,21)(H,15,16,17)
• InChIKey: NAGWAVXTGXDHKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[1-(2-methylpyrazol-3-yl)propyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.796799
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.64366406
• LogD (pH = 7.4): 0.64385307
• Log P: 0.64385563
• 摩尔折射率: 93.9221 cm^3
• 极化性: 29.910315 Å^3
• 极化表面积: 84.73 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: 2
• Log P: 0.31
• LOG S: -2.88
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6