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

• ChemBase编号: 827380
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(nc(nc(c1)C1CN(CCC1)CCO)C)N1CCCC1
• Canonical SMILES: OCCN1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C16H26N4O/c1-13-17-15(11-16(18-13)20-7-2-3-8-20)14-5-4-6-19(12-14)9-10-21/h11,14,21H,2-10,12H2,1H3
• InChIKey: ZVEIPVONXBJCDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593213
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7385098
• LogD (pH = 7.4): 1.1086544
• Log P: 1.8374833
• 摩尔折射率: 86.0859 cm^3
• 极化性: 32.30447 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.4
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4