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

• ChemBase编号: 789402
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: c1(c(nc(nc1c1ccc(C(N2CCOCC2)C)cc1)C)O)Cl
• Canonical SMILES: Cc1nc(O)c(c(n1)c1ccc(cc1)C(N1CCOCC1)C)Cl
• InChI: InChI=1S/C17H20ClN3O2/c1-11(21-7-9-23-10-8-21)13-3-5-14(6-4-13)16-15(18)17(22)20-12(2)19-16/h3-6,11H,7-10H2,1-2H3,(H,19,20,22)
• InChIKey: FDSQZZIMHTUVCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.747179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.655711
• LogD (pH = 7.4): 3.254751
• Log P: 3.5597868
• 摩尔折射率: 91.2461 cm^3
• 极化性: 36.310223 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -1.51
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3