1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-cyclopentyl-1,4-diazepane

• ChemBase编号: 595869
• 分子式: C21H34N4
• 平均质量: 342.52146
• 单一同位素质量: 342.27834711
• SMILES: c1(ncc(CN2CCN(C3CCCC3)CCC2)cn1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H34N4/c1-2-7-19(8-3-1)21-22-15-18(16-23-21)17-24-11-6-12-25(14-13-24)20-9-4-5-10-20/h15-16,19-20H,1-14,17H2
• InChIKey: ZJAAPSKTLULOJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-cyclopentyl-1,4-diazepane
• IUPAC传统名: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-cyclopentyl-1,4-diazepane
• 别名: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-cyclopentyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.043191124
• LogD (pH = 7.4): 1.192092
• Log P: 3.639278
• 摩尔折射率: 104.4203 cm^3
• 极化性: 40.650803 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: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.22
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4