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

• ChemBase编号: 554268
• 分子式: C19H19N5S
• 平均质量: 349.45266
• 单一同位素质量: 349.13611663
• SMILES: c12nc(cn1ccs2)C(NCc1cnc(nc1)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNC(c1cn2c(n1)scc2)C
• InChI: InChI=1S/C19H19N5S/c1-13-4-3-5-16(8-13)18-21-10-15(11-22-18)9-20-14(2)17-12-24-6-7-25-19(24)23-17/h3-8,10-12,14,20H,9H2,1-2H3
• InChIKey: OPGLTOHHOUIKHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9384038
• LogD (pH = 7.4): 3.4825737
• Log P: 3.7386324
• 摩尔折射率: 122.4613 cm^3
• 极化性: 38.860336 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: 1.95
• LOG S: -2.4
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 5