1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]azepan-4-amine

• ChemBase编号: 833049
• 分子式: C15H21F3N4
• 平均质量: 314.3492496
• 单一同位素质量: 314.17183135
• SMILES: c1(nc(C(F)(F)F)c2c(n1)CCCC2)N1CCC(N)CCC1
• Canonical SMILES: NC1CCCN(CC1)c1nc2CCCCc2c(n1)C(F)(F)F
• InChI: InChI=1S/C15H21F3N4/c16-15(17,18)13-11-5-1-2-6-12(11)20-14(21-13)22-8-3-4-10(19)7-9-22/h10H,1-9,19H2
• InChIKey: KWWWQPDNAHQGOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]azepan-4-amine
• IUPAC传统名: 1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]azepan-4-amine
• 别名: 1-[4-(trifluoromethyl)-5,6,7,8-tetrahydro-2-quinazolinyl]-4-azepanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13348196
• LogD (pH = 7.4): 0.6437543
• Log P: 3.1549747
• 摩尔折射率: 79.7834 cm^3
• 极化性: 29.106104 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -3.7
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 2