3-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]phenol

• ChemBase编号: 498562
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: c1(nc(c(c(n1)C)C)c1cc(O)ccc1)N1CCCC1
• Canonical SMILES: Oc1cccc(c1)c1nc(nc(c1C)C)N1CCCC1
• InChI: InChI=1S/C16H19N3O/c1-11-12(2)17-16(19-8-3-4-9-19)18-15(11)13-6-5-7-14(20)10-13/h5-7,10,20H,3-4,8-9H2,1-2H3
• InChIKey: LHDWJDHCBSNSJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]phenol
• IUPAC传统名: 3-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]phenol
• 别名: 3-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.607802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5973988
• LogD (pH = 7.4): 3.6137505
• Log P: 3.6166646
• 摩尔折射率: 81.0157 cm^3
• 极化性: 31.414518 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.63
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2