3-methoxy-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}propanamide

• ChemBase编号: 464423
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1c(ncc(c1C)C(NC(=O)CCOC)C)c1ccncc1
• Canonical SMILES: COCCC(=O)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C16H20N4O2/c1-11(19-15(21)6-9-22-3)14-10-18-16(20-12(14)2)13-4-7-17-8-5-13/h4-5,7-8,10-11H,6,9H2,1-3H3,(H,19,21)
• InChIKey: LCXVZQWDYSFRPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}propanamide
• IUPAC传统名: 3-methoxy-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}propanamide
• 别名: 3-methoxy-N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.030407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7434725
• LogD (pH = 7.4): 0.74616456
• Log P: 0.746199
• 摩尔折射率: 94.0568 cm^3
• 极化性: 32.62786 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: 0.14
• LOG S: -2.89
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5