2-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline

• ChemBase编号: 824752
• 分子式: C17H20F3N5S
• 平均质量: 383.4344096
• 单一同位素质量: 383.13915133
• SMILES: c1(nc(C(F)(F)F)c2c(n1)CCCC2)N1CCN(Cc2nccs2)CC1
• Canonical SMILES: FC(c1nc(nc2c1CCCC2)N1CCN(CC1)Cc1nccs1)(F)F
• InChI: InChI=1S/C17H20F3N5S/c18-17(19,20)15-12-3-1-2-4-13(12)22-16(23-15)25-8-6-24(7-9-25)11-14-21-5-10-26-14/h5,10H,1-4,6-9,11H2
• InChIKey: OYCJIEHEJCVSDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
• IUPAC传统名: 2-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
• 别名: 2-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2422495
• LogD (pH = 7.4): 3.718785
• Log P: 3.7299862
• 摩尔折射率: 94.9551 cm^3
• 极化性: 34.708424 Å^3
• 极化表面积: 45.15 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: 0
• Log P: 2.46
• LOG S: -3.09
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3