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

• ChemBase编号: 511090
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C20H18N4O2/c1-26-17-6-2-4-14(10-17)18-7-9-24(18)20(25)16-12-22-19(23-13-16)15-5-3-8-21-11-15/h2-6,8,10-13,18H,7,9H2,1H3
• InChIKey: CBOQVIMNFNVQNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8948251
• LogD (pH = 7.4): 1.9030328
• Log P: 1.9031386
• 摩尔折射率: 108.4907 cm^3
• 极化性: 37.660633 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.5
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4