({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 536007
• 分子式: C21H18N6S
• 平均质量: 386.47282
• 单一同位素质量: 386.13136561
• SMILES: c12n(nc(s1)C)cc(n2)CNCc1cnc(nc1)c1cc2c(cc1)cccc2
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CNCc1cnc(nc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H18N6S/c1-14-26-27-13-19(25-21(27)28-14)12-22-9-15-10-23-20(24-11-15)18-7-6-16-4-2-3-5-17(16)8-18/h2-8,10-11,13,22H,9,12H2,1H3
• InChIKey: OHBOCSPQWOZDBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: ({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine
• 别名: 1-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-N-{[2-(2-naphthyl)pyrimidin-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.14991
• LogD (pH = 7.4): 3.6111166
• Log P: 3.8068926
• 摩尔折射率: 141.9138 cm^3
• 极化性: 43.658863 Å^3
• 极化表面积: 68.0 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: 1
• Log P: 2.57
• LOG S: -4.31
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 5