1-(2-methylpyridin-4-yl)-4-[2-(methylsulfanyl)pyridine-3-carbonyl]-1,4-diazepane

• ChemBase编号: 327748
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: C(=O)(c1c(nccc1)SC)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C18H22N4OS/c1-14-13-15(6-8-19-14)21-9-4-10-22(12-11-21)18(23)16-5-3-7-20-17(16)24-2/h3,5-8,13H,4,9-12H2,1-2H3
• InChIKey: NAZGZQOOLFJPDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-[2-(methylsulfanyl)pyridine-3-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-[2-(methylsulfanyl)pyridine-3-carbonyl]-1,4-diazepane
• 别名: 1-(2-methyl-4-pyridinyl)-4-{[2-(methylthio)-3-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): 0.53992546
• LogD (pH = 7.4): 0.73514533
• Log P: 1.9881377
• 摩尔折射率: 99.6939 cm^3
• 极化性: 37.24381 Å^3
• 极化表面积: 49.33 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: 1.58
• LOG S: -3.05
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3