({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 636652
• 分子式: C20H21N5S
• 平均质量: 363.47924
• 单一同位素质量: 363.1517667
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNCc1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCc1nc2n(c1)c(c(s2)C)C
• InChI: InChI=1S/C20H21N5S/c1-13-5-4-6-17(7-13)19-22-9-16(10-23-19)8-21-11-18-12-25-14(2)15(3)26-20(25)24-18/h4-7,9-10,12,21H,8,11H2,1-3H3
• InChIKey: DRONZTKGUJPGRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: ({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: 1-(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.313239
• LogD (pH = 7.4): 3.818894
• Log P: 4.0440655
• 摩尔折射率: 128.1734 cm^3
• 极化性: 40.53903 Å^3
• 极化表面积: 55.11 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.05
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 5