{imidazo[1,2-a]pyridin-3-ylmethyl}(methyl){[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 635350
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n12c(cnc1cccc2)CN(Cc1cnc(nc1)N1CCOCC1)C
• Canonical SMILES: CN(Cc1cnc2n1cccc2)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C18H22N6O/c1-22(14-16-12-19-17-4-2-3-5-24(16)17)13-15-10-20-18(21-11-15)23-6-8-25-9-7-23/h2-5,10-12H,6-9,13-14H2,1H3
• InChIKey: XGCQKAKGTYSUFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {imidazo[1,2-a]pyridin-3-ylmethyl}(methyl){[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: {imidazo[1,2-a]pyridin-3-ylmethyl}(methyl){[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}amine
• 别名: (imidazo[1,2-a]pyridin-3-ylmethyl)methyl[(2-morpholin-4-ylpyrimidin-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7058841
• LogD (pH = 7.4): 0.80205756
• Log P: 0.9902395
• 摩尔折射率: 99.0826 cm^3
• 极化性: 36.60548 Å^3
• 极化表面积: 58.79 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: 1.29
• LOG S: -1.76
• 极化表面积: 58.79 Å^2
• 可自由旋转的化学键: 5