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

• ChemBase编号: 570747
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: c1(nc(c2cnccc2)ccn1)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)c1nccc(n1)c1cccnc1
• InChI: InChI=1S/C20H22N6/c1-16-14-22-8-6-19(16)25-10-3-11-26(13-12-25)20-23-9-5-18(24-20)17-4-2-7-21-15-17/h2,4-9,14-15H,3,10-13H2,1H3
• InChIKey: MHOFEWKEEZBLMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-[4-(pyridin-3-yl)pyrimidin-2-yl]-1,4-diazepane
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-[4-(pyridin-3-yl)pyrimidin-2-yl]-1,4-diazepane
• 别名: 1-(3-methyl-4-pyridinyl)-4-[4-(3-pyridinyl)-2-pyrimidinyl]-1,4-diazepane

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7364869
• LogD (pH = 7.4): 1.8213266
• Log P: 2.745917
• 摩尔折射率: 104.0025 cm^3
• 极化性: 39.826477 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.39
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3