1-(2-methylpyridin-4-yl)-4-(6-methylpyridine-2-carbonyl)-1,4-diazepane

• ChemBase编号: 657610
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)c1nc(ccc1)C
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C18H22N4O/c1-14-5-3-6-17(20-14)18(23)22-10-4-9-21(11-12-22)16-7-8-19-15(2)13-16/h3,5-8,13H,4,9-12H2,1-2H3
• InChIKey: DUODOFSVAQYSCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16534042
• LogD (pH = 7.4): 0.02969351
• Log P: 1.2826836
• 摩尔折射率: 90.841 cm^3
• 极化性: 34.10729 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.44
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2