1-[(2-ethylpyrimidin-4-yl)methyl]-4-(4-fluorophenyl)-1,4-diazepane

• ChemBase编号: 783502
• 分子式: C18H23FN4
• 平均质量: 314.4004232
• 单一同位素质量: 314.19067498
• SMILES: N1(c2ccc(cc2)F)CCN(Cc2nc(ncc2)CC)CCC1
• Canonical SMILES: CCc1nccc(n1)CN1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4/c1-2-18-20-9-8-16(21-18)14-22-10-3-11-23(13-12-22)17-6-4-15(19)5-7-17/h4-9H,2-3,10-14H2,1H3
• InChIKey: AZJTUTPAEUEZNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(4-fluorophenyl)-1,4-diazepane
• IUPAC传统名: 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(4-fluorophenyl)-1,4-diazepane
• 别名: 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(4-fluorophenyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.581789
• LogD (pH = 7.4): 3.1041017
• Log P: 3.3384163
• 摩尔折射率: 91.6245 cm^3
• 极化性: 34.37296 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: 1.93
• LOG S: -2.13
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4