{[2-(furan-2-yl)pyrimidin-5-yl]methyl}({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine

• ChemBase编号: 383068
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: n12c(cnc1cccc2)CN(Cc1cnc(nc1)c1occc1)C
• Canonical SMILES: CN(Cc1cnc2n1cccc2)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C18H17N5O/c1-22(13-15-11-19-17-6-2-3-7-23(15)17)12-14-9-20-18(21-10-14)16-5-4-8-24-16/h2-11H,12-13H2,1H3
• InChIKey: SFUGWVUHZFRGDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-2-yl)pyrimidin-5-yl]methyl}({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine
• IUPAC传统名: {[2-(furan-2-yl)pyrimidin-5-yl]methyl}({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine
• 别名: 1-[2-(2-furyl)pyrimidin-5-yl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3805321
• LogD (pH = 7.4): 1.8140754
• Log P: 1.9553968
• 摩尔折射率: 103.4355 cm^3
• 极化性: 35.292114 Å^3
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.12
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 5