4-phenyl-5-[3-(pyridin-3-yl)azetidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 769156
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: N1(C(=O)c2c(nc(nc2)N)c2ccccc2)CC(C1)c1cnccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C19H17N5O/c20-19-22-10-16(17(23-19)13-5-2-1-3-6-13)18(25)24-11-15(12-24)14-7-4-8-21-9-14/h1-10,15H,11-12H2,(H2,20,22,23)
• InChIKey: HHNFPSSLUUTWMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-5-[3-(pyridin-3-yl)azetidine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: 4-phenyl-5-[3-(pyridin-3-yl)azetidine-1-carbonyl]pyrimidin-2-amine
• 别名: 4-phenyl-5-{[3-(3-pyridinyl)-1-azetidinyl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.806216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4287013
• LogD (pH = 7.4): 1.5133339
• Log P: 1.5145535
• 摩尔折射率: 96.2556 cm^3
• 极化性: 36.96054 Å^3
• 极化表面积: 85.0 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: 0.18
• LOG S: -1.78
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 3