1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 367016
• 分子式: C22H31N5
• 平均质量: 365.51504
• 单一同位素质量: 365.25794602
• SMILES: c1(ncc(CN2CCN(Cc3cnccc3)CCC2)cn1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H31N5/c1-2-7-21(8-3-1)22-24-15-20(16-25-22)18-27-11-5-10-26(12-13-27)17-19-6-4-9-23-14-19/h4,6,9,14-16,21H,1-3,5,7-8,10-13,17-18H2
• InChIKey: KGDIMGJDRWCYJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-[(2-cyclohexyl-5-pyrimidinyl)methyl]-4-(3-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.013126318
• LogD (pH = 7.4): 1.8218277
• Log P: 2.8550894
• 摩尔折射率: 110.4628 cm^3
• 极化性: 42.704575 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -0.79
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5