methyl 5-cyano-2-methyl-6-[3-(pyridin-3-yl)azetidin-1-yl]pyridine-3-carboxylate

• ChemBase编号: 551698
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: N1(c2nc(c(cc2C#N)C(=O)OC)C)CC(C1)c1cnccc1
• Canonical SMILES: COC(=O)c1cc(C#N)c(nc1C)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C17H16N4O2/c1-11-15(17(22)23-2)6-13(7-18)16(20-11)21-9-14(10-21)12-4-3-5-19-8-12/h3-6,8,14H,9-10H2,1-2H3
• InChIKey: DBCXQMMHVASZST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-cyano-2-methyl-6-[3-(pyridin-3-yl)azetidin-1-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 5-cyano-2-methyl-6-[3-(pyridin-3-yl)azetidin-1-yl]pyridine-3-carboxylate
• 别名: methyl 5-cyano-2-methyl-6-[3-(3-pyridinyl)-1-azetidinyl]nicotinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5252558
• LogD (pH = 7.4): 1.7293204
• Log P: 1.732908
• 摩尔折射率: 86.2325 cm^3
• 极化性: 32.01689 Å^3
• 极化表面积: 79.11 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: 2.07
• LOG S: -2.18
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 4