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

• ChemBase编号: 588217
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1c(cc(nc1C)CCNC(=O)CCC1CN(CCC1)C)O
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C16H26N4O2/c1-12-18-14(10-16(22)19-12)7-8-17-15(21)6-5-13-4-3-9-20(2)11-13/h10,13H,3-9,11H2,1-2H3,(H,17,21)(H,18,19,22)
• InChIKey: IVWODQZVJAUTJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-[2-(6-hydroxy-2-methyl-4-pyrimidinyl)ethyl]-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.021614
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.944727
• LogD (pH = 7.4): -0.3253118
• Log P: 1.3699119
• 摩尔折射率: 86.5609 cm^3
• 极化性: 33.18017 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: -0.71
• LOG S: -2.14
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6