1-(pyridin-2-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane

• ChemBase编号: 860418
• 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(Cc2ncccc2)CCC1
• Canonical SMILES: FC(c1ccnc(n1)N1CCCN(CC1)Cc1ccccn1)(F)F
• InChI: InChI=1S/C16H18F3N5/c17-16(18,19)14-5-7-21-15(22-14)24-9-3-8-23(10-11-24)12-13-4-1-2-6-20-13/h1-2,4-7H,3,8-12H2
• InChIKey: QFUSIOLLIDHBBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-2-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
• IUPAC传统名: 1-(pyridin-2-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
• 别名: 1-(pyridin-2-ylmethyl)-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): 0.9885281
• LogD (pH = 7.4): 2.4184766
• Log P: 2.595616
• 摩尔折射率: 85.5476 cm^3
• 极化性: 31.294868 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: 2.31
• LOG S: -1.21
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4