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

• ChemBase编号: 691060
• 分子式: C22H31FN4
• 平均质量: 370.5067432
• 单一同位素质量: 370.25327523
• SMILES: N1(C(CN(Cc2nc(ncc2)CC)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCc1nccc(n1)CN1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H31FN4/c1-4-22-24-11-10-20(25-22)15-26-12-5-13-27(21(16-26)17(2)3)14-18-6-8-19(23)9-7-18/h6-11,17,21H,4-5,12-16H2,1-3H3
• InChIKey: RSRCDGIGSJQYHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0052043
• LogD (pH = 7.4): 2.672462
• Log P: 4.352597
• 摩尔折射率: 109.153 cm^3
• 极化性: 42.1259 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.32
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6