N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 732119
• 分子式: C13H14F3N5S
• 平均质量: 329.3439696
• 单一同位素质量: 329.09220113
• SMILES: c12nc(cn1CCS2)CNc1nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)NCc1cn2c(n1)SCC2)(F)F
• InChI: InChI=1S/C13H14F3N5S/c14-13(15,16)3-1-9-2-4-17-11(19-9)18-7-10-8-21-5-6-22-12(21)20-10/h2,4,8H,1,3,5-7H2,(H,17,18,19)
• InChIKey: LXQSXNBNPKOWHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.0344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4045756
• LogD (pH = 7.4): 2.4596107
• Log P: 2.4603436
• 摩尔折射率: 79.8731 cm^3
• 极化性: 28.69238 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.54
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5