2-{4-methyl-6-[3-(pyridin-2-yl)azetidin-1-yl]pyrimidin-2-yl}phenol

• ChemBase编号: 628563
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c1(nc(N2CC(C2)c2ncccc2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C19H18N4O/c1-13-10-18(22-19(21-13)15-6-2-3-8-17(15)24)23-11-14(12-23)16-7-4-5-9-20-16/h2-10,14,24H,11-12H2,1H3
• InChIKey: LDVBZPISALQJMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-methyl-6-[3-(pyridin-2-yl)azetidin-1-yl]pyrimidin-2-yl}phenol
• IUPAC传统名: 2-{4-methyl-6-[3-(pyridin-2-yl)azetidin-1-yl]pyrimidin-2-yl}phenol
• 别名: 2-{4-methyl-6-[3-(2-pyridinyl)-1-azetidinyl]-2-pyrimidinyl}phenol

理论计算性质

JChem

• Acid pKa: 7.3486366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3633733
• LogD (pH = 7.4): 3.417274
• Log P: 3.5894349
• 摩尔折射率: 104.1687 cm^3
• 极化性: 35.738583 Å^3
• 极化表面积: 62.14 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: 2.73
• LOG S: -1.97
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3