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

• ChemBase编号: 389880
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(cn(nc1)CC)CN(C(=O)c1cnc(nc1)OC)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1)OC)Cc1cnn(c1)CC
• InChI: InChI=1S/C14H19N5O2/c1-4-18(9-11-6-17-19(5-2)10-11)13(20)12-7-15-14(21-3)16-8-12/h6-8,10H,4-5,9H2,1-3H3
• InChIKey: IUVNFEPKGRWAPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.73471624
• LogD (pH = 7.4): 0.73479074
• Log P: 0.7347917
• 摩尔折射率: 91.0165 cm^3
• 极化性: 29.4709 Å^3
• 极化表面积: 73.14 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: 6
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.08
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3