4-(5,6-dimethylpyrimidin-4-yl)-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 535828
• 分子式: C21H29FN4
• 平均质量: 356.4801632
• 单一同位素质量: 356.23762517
• SMILES: c1(N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)c(c(ncn1)C)C
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)c1ncnc(c1C)C)C
• InChI: InChI=1S/C21H29FN4/c1-15(2)20-13-26(21-16(3)17(4)23-14-24-21)11-5-10-25(20)12-18-6-8-19(22)9-7-18/h6-9,14-15,20H,5,10-13H2,1-4H3
• InChIKey: PZXYSXUCNOMUMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5,6-dimethylpyrimidin-4-yl)-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 4-(5,6-dimethylpyrimidin-4-yl)-1-[(4-fluorophenyl)methyl]-2-isopropyl-1,4-diazepane
• 别名: 4-(5,6-dimethyl-4-pyrimidinyl)-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): 1.112961
• LogD (pH = 7.4): 3.0478358
• Log P: 4.4753532
• 摩尔折射率: 106.256 cm^3
• 极化性: 39.81454 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: 4.17
• LOG S: -4.35
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4