2-hydroxy-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 646042
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(nc(nc(c1)C1CN(C(=O)CO)CCC1)C)N1CCCC1
• Canonical SMILES: OCC(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C16H24N4O2/c1-12-17-14(9-15(18-12)19-6-2-3-7-19)13-5-4-8-20(10-13)16(22)11-21/h9,13,21H,2-8,10-11H2,1H3
• InChIKey: MQNVLZKFLNIEBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-hydroxy-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: 2-{3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.632657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64007753
• LogD (pH = 7.4): 1.0318314
• Log P: 1.0400563
• 摩尔折射率: 85.767 cm^3
• 极化性: 32.0875 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -2.93
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3