5-(1-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-phenyl-1H-imidazol-5-yl)pyrimidin-2-amine

• ChemBase编号: 555037
• 分子式: C19H15N7S
• 平均质量: 373.4343
• 单一同位素质量: 373.11096452
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)N)Cc1nc2n(c1)ccs2
• Canonical SMILES: Nc1ncc(cn1)c1n(cnc1c1ccccc1)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C19H15N7S/c20-18-21-8-14(9-22-18)17-16(13-4-2-1-3-5-13)23-12-26(17)11-15-10-25-6-7-27-19(25)24-15/h1-10,12H,11H2,(H2,20,21,22)
• InChIKey: FTKVFIXGGFIOSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-phenyl-1H-imidazol-5-yl)pyrimidin-2-amine
• IUPAC传统名: 5-(3-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-phenylimidazol-4-yl)pyrimidin-2-amine
• 别名: 5-[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-phenyl-1H-imidazol-5-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.584978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0706995
• LogD (pH = 7.4): 2.2285843
• Log P: 2.2310536
• 摩尔折射率: 116.5429 cm^3
• 极化性: 41.390232 Å^3
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.47
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 4