N-[(2-ethoxypyridin-3-yl)methyl]-2-ethylpyrimidine-5-carboxamide

• ChemBase编号: 664684
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(C(=O)NCc2c(nccc2)OCC)cnc(nc1)CC
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1cnc(nc1)CC
• InChI: InChI=1S/C15H18N4O2/c1-3-13-17-9-12(10-18-13)14(20)19-8-11-6-5-7-16-15(11)21-4-2/h5-7,9-10H,3-4,8H2,1-2H3,(H,19,20)
• InChIKey: BXPREKHOLFGRDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-2-ethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-2-ethylpyrimidine-5-carboxamide
• 别名: N-[(2-ethoxy-3-pyridinyl)methyl]-2-ethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.052467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4884707
• LogD (pH = 7.4): 1.4890922
• Log P: 1.489101
• 摩尔折射率: 79.9297 cm^3
• 极化性: 29.895401 Å^3
• 极化表面积: 77.0 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: 1
• Log P: 1.39
• LOG S: -2.48
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6