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

• ChemBase编号: 516989
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)CC(C1)c1ncccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C19H17N5O/c25-18(24-12-15(13-24)17-8-4-5-9-20-17)14-10-21-19(22-11-14)23-16-6-2-1-3-7-16/h1-11,15H,12-13H2,(H,21,22,23)
• InChIKey: ICZYELYYNORATO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.811521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0395384
• LogD (pH = 7.4): 2.0720832
• Log P: 2.0725172
• 摩尔折射率: 94.7471 cm^3
• 极化性: 35.59542 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -1.77
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4