N-(1H-imidazol-2-ylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 531108
• 分子式: C13H14F3N5
• 平均质量: 297.2789696
• 单一同位素质量: 297.12013013
• SMILES: c1(C(F)(F)F)nc(nc2c1CCCC2)NCc1ncc[nH]1
• Canonical SMILES: FC(c1nc(NCc2[nH]ccn2)nc2c1CCCC2)(F)F
• InChI: InChI=1S/C13H14F3N5/c14-13(15,16)11-8-3-1-2-4-9(8)20-12(21-11)19-7-10-17-5-6-18-10/h5-6H,1-4,7H2,(H,17,18)(H,19,20,21)
• InChIKey: UUKGUVYITYZPNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: N-(1H-imidazol-2-ylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• Acid pKa: 12.584609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8357998
• LogD (pH = 7.4): 2.4452958
• Log P: 2.470338
• 摩尔折射率: 72.4166 cm^3
• 极化性: 25.62908 Å^3
• 极化表面积: 66.49 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: 3
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.35
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 3