4-(1-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}azetidin-3-yl)pyridine

• ChemBase编号: 590651
• 分子式: C16H15N5O
• 平均质量: 293.3232
• 单一同位素质量: 293.12766013
• SMILES: N1(C(=O)c2cc3c(n(cn3)C)nc2)CC(C1)c1ccncc1
• Canonical SMILES: O=C(c1cnc2c(c1)ncn2C)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C16H15N5O/c1-20-10-19-14-6-12(7-18-15(14)20)16(22)21-8-13(9-21)11-2-4-17-5-3-11/h2-7,10,13H,8-9H2,1H3
• InChIKey: MUHDXSLTTMGBQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}azetidin-3-yl)pyridine
• IUPAC传统名: 4-(1-{3-methylimidazo[4,5-b]pyridine-6-carbonyl}azetidin-3-yl)pyridine
• 别名: 3-methyl-6-{[3-(4-pyridinyl)-1-azetidinyl]carbonyl}-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.100087814
• LogD (pH = 7.4): 0.21314482
• Log P: 0.21485202
• 摩尔折射率: 81.7836 cm^3
• 极化性: 31.180077 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.23
• LOG S: -1.15
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2