3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]propanamide

• ChemBase编号: 635611
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(nc(c(c(n1)C)CCC(=O)NCCC1CN(CCC1)C)C)O
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C17H28N4O2/c1-12-15(13(2)20-17(23)19-12)6-7-16(22)18-9-8-14-5-4-10-21(3)11-14/h14H,4-11H2,1-3H3,(H,18,22)(H,19,20,23)
• InChIKey: HCIHJPZQXJPDKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]propanamide
• 别名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.362917
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2398655
• LogD (pH = 7.4): -0.8825401
• Log P: 1.1187224
• 摩尔折射率: 91.3298 cm^3
• 极化性: 34.946487 Å^3
• 极化表面积: 78.35 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: 2
• Log P: -0.76
• LOG S: -2.2
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6