1-(3-methylpyridin-4-yl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane

• ChemBase编号: 557108
• 分子式: C16H18F3N5
• 平均质量: 337.3428296
• 单一同位素质量: 337.15143026
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N5/c1-12-11-20-5-3-13(12)23-7-2-8-24(10-9-23)15-21-6-4-14(22-15)16(17,18)19/h3-6,11H,2,7-10H2,1H3
• InChIKey: FZVWWKNKMZRGHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
• 别名: 1-(3-methylpyridin-4-yl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.209257
• LogD (pH = 7.4): 2.2699392
• Log P: 3.1942127
• 摩尔折射率: 86.9969 cm^3
• 极化性: 30.86481 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.65
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3