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

• ChemBase编号: 829409
• 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)c1ccncc1
• Canonical SMILES: O=C(N1CC(C1)c1ccncc1)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C19H17N5O/c25-18(24-12-16(13-24)14-6-8-20-9-7-14)15-10-21-19(22-11-15)23-17-4-2-1-3-5-17/h1-11,16H,12-13H2,(H,21,22,23)
• InChIKey: JIIBWMYIYMPCRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.811592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6359949
• LogD (pH = 7.4): 1.7486261
• Log P: 1.7503296
• 摩尔折射率: 95.2772 cm^3
• 极化性: 35.59462 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