N-(2-methoxyethyl)-N-propyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 670417
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)N(CCOC)CCC
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1)c1cccnc1)CCC
• InChI: InChI=1S/C16H20N4O2/c1-3-7-20(8-9-22-2)16(21)14-11-18-15(19-12-14)13-5-4-6-17-10-13/h4-6,10-12H,3,7-9H2,1-2H3
• InChIKey: ZSHKUPNLUJWGKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-propyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-propyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-(2-methoxyethyl)-N-propyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.128754
• LogD (pH = 7.4): 1.1369629
• Log P: 1.1370687
• 摩尔折射率: 95.1644 cm^3
• 极化性: 32.50005 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.53
• LOG S: -1.84
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7