2-(pyridin-3-yl)-5-[3-(pyridin-3-yl)azetidine-1-carbonyl]pyrimidine

• ChemBase编号: 316107
• 分子式: C18H15N5O
• 平均质量: 317.3446
• 单一同位素质量: 317.12766013
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)CC(C1)c1cnccc1
• Canonical SMILES: O=C(N1CC(C1)c1cccnc1)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C18H15N5O/c24-18(23-11-16(12-23)13-3-1-5-19-7-13)15-9-21-17(22-10-15)14-4-2-6-20-8-14/h1-10,16H,11-12H2
• InChIKey: AJEZPIOGDHNLPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6239669
• LogD (pH = 7.4): 0.7162557
• Log P: 0.71757436
• 摩尔折射率: 100.0992 cm^3
• 极化性: 34.2459 Å^3
• 极化表面积: 71.87 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: 5
• 质子供体: 0
• Log P: -0.51
• LOG S: -1.09
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3