1-[(6-methylpyridin-2-yl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 397324
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: N1(c2cc(ncc2)C)CCN(Cc2nc(ccc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C18H24N4/c1-15-5-3-6-17(20-15)14-21-9-4-10-22(12-11-21)18-7-8-19-16(2)13-18/h3,5-8,13H,4,9-12,14H2,1-2H3
• InChIKey: OEKMETKDBQTXDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methylpyridin-2-yl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-[(6-methylpyridin-2-yl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-(2-methyl-4-pyridinyl)-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9562467
• LogD (pH = 7.4): -0.07274874
• Log P: 1.6217095
• 摩尔折射率: 90.3617 cm^3
• 极化性: 34.652386 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -0.78
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3