2-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}azetidin-3-yl)pyridine

• ChemBase编号: 631672
• 分子式: C16H15N5O
• 平均质量: 293.3232
• 单一同位素质量: 293.12766013
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(C1)c1ncccc1
• Canonical SMILES: Cc1nc2n(c1C(=O)N1CC(C1)c1ccccn1)cccn2
• InChI: InChI=1S/C16H15N5O/c1-11-14(21-8-4-7-18-16(21)19-11)15(22)20-9-12(10-20)13-5-2-3-6-17-13/h2-8,12H,9-10H2,1H3
• InChIKey: GFOMQTLVMZISFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}azetidin-3-yl)pyridine
• IUPAC传统名: 2-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}azetidin-3-yl)pyridine
• 别名: 2-methyl-3-[(3-pyridin-2-ylazetidin-1-yl)carbonyl]imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.27031294
• LogD (pH = 7.4): -0.23769712
• Log P: -0.23726387
• 摩尔折射率: 82.8512 cm^3
• 极化性: 30.515078 Å^3
• 极化表面积: 63.39 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: -0.19
• LOG S: -1.19
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 2