1-(3-methylpyridin-4-yl)-4-[1-(pyrimidin-2-yl)piperidin-4-yl]-1,4-diazepane

• ChemBase编号: 710873
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(N2CCC(N3CCN(c4c(cncc4)C)CCC3)CC2)ncccn1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H28N6/c1-17-16-21-9-4-19(17)25-11-3-10-24(14-15-25)18-5-12-26(13-6-18)20-22-7-2-8-23-20/h2,4,7-9,16,18H,3,5-6,10-15H2,1H3
• InChIKey: ZKBIGLFXGFZTDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-[1-(pyrimidin-2-yl)piperidin-4-yl]-1,4-diazepane
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-[1-(pyrimidin-2-yl)piperidin-4-yl]-1,4-diazepane
• 别名: 1-(3-methylpyridin-4-yl)-4-(1-pyrimidin-2-ylpiperidin-4-yl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9354962
• LogD (pH = 7.4): -0.14112894
• Log P: 1.95732
• 摩尔折射率: 106.8463 cm^3
• 极化性: 39.76022 Å^3
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.26
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 3