N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(ethylamino)-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 727863
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(cn(nc1)CC)CN(C(=O)c1cnc(nc1)NCC)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1cnn(c1)CC)C
• InChI: InChI=1S/C14H20N6O/c1-4-15-14-16-7-12(8-17-14)13(21)19(3)9-11-6-18-20(5-2)10-11/h6-8,10H,4-5,9H2,1-3H3,(H,15,16,17)
• InChIKey: VTVSZQWTRSGHCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(ethylamino)-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylpyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methyl-5-pyrimidinecarboxamide

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): 0.3650787
• LogD (pH = 7.4): 0.36523905
• Log P: 0.3652411
• 摩尔折射率: 94.7471 cm^3
• 极化性: 29.90967 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: -0.78
• LOG S: -1.95
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6