5-chloro-2-methyl-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidin-4-ol

• ChemBase编号: 779402
• 分子式: C17H20ClN3O
• 平均质量: 317.8132
• 单一同位素质量: 317.12948996
• SMILES: c1(c(nc(nc1O)C)c1cc(C(N2CCCC2)C)ccc1)Cl
• Canonical SMILES: Cc1nc(O)c(c(n1)c1cccc(c1)C(N1CCCC1)C)Cl
• InChI: InChI=1S/C17H20ClN3O/c1-11(21-8-3-4-9-21)13-6-5-7-14(10-13)16-15(18)17(22)20-12(2)19-16/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,19,20,22)
• InChIKey: FREKTVHZHRQLPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-methyl-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidin-4-ol
• IUPAC传统名: 5-chloro-2-methyl-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidin-4-ol
• 别名: 5-chloro-2-methyl-6-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.898378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.759113
• LogD (pH = 7.4): 2.1820405
• Log P: 3.9719906
• 摩尔折射率: 89.7126 cm^3
• 极化性: 35.623882 Å^3
• 极化表面积: 49.25 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: 2.04
• LOG S: -2.25
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3