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

• ChemBase编号: 647602
• 分子式: C19H20N6S
• 平均质量: 364.4673
• 单一同位素质量: 364.14701567
• SMILES: c12n(nc(s1)C)cc(n2)CCNCc1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCCc1nc2n(c1)nc(s2)C
• InChI: InChI=1S/C19H20N6S/c1-13-4-3-5-16(8-13)18-21-10-15(11-22-18)9-20-7-6-17-12-25-19(23-17)26-14(2)24-25/h3-5,8,10-12,20H,6-7,9H2,1-2H3
• InChIKey: BMZUQUCNPWSGEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46886253
• LogD (pH = 7.4): 2.09523
• Log P: 3.49661
• 摩尔折射率: 135.2042 cm^3
• 极化性: 39.666042 Å^3
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.27
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 6