N,N-dimethyl-1-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azepan-4-amine

• ChemBase编号: 419872
• 分子式: C16H25F3N4
• 平均质量: 330.3917096
• 单一同位素质量: 330.20313148
• SMILES: n1c(nc(cc1N1CCC(N(C)C)CCC1)C(C)C)C(F)(F)F
• Canonical SMILES: CN(C1CCCN(CC1)c1cc(nc(n1)C(F)(F)F)C(C)C)C
• InChI: InChI=1S/C16H25F3N4/c1-11(2)13-10-14(21-15(20-13)16(17,18)19)23-8-5-6-12(7-9-23)22(3)4/h10-12H,5-9H2,1-4H3
• InChIKey: MDBYEBMCDOUWHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azepan-4-amine
• IUPAC传统名: 1-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-N,N-dimethylazepan-4-amine
• 别名: 1-[6-isopropyl-2-(trifluoromethyl)-4-pyrimidinyl]-N,N-dimethyl-4-azepanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.77309644
• LogD (pH = 7.4): 1.8769327
• Log P: 4.3442774
• 摩尔折射率: 86.9876 cm^3
• 极化性: 31.700306 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 2.3
• LOG S: -2.57
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4