N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-3-(methylsulfanyl)propanamide

• ChemBase编号: 448772
• 分子式: C16H26N4OS
• 平均质量: 322.46884
• 单一同位素质量: 322.18273247
• SMILES: c1(N2CCN(CCC2)C)c(CNC(=O)CCSC)cccn1
• Canonical SMILES: CSCCC(=O)NCc1cccnc1N1CCCN(CC1)C
• InChI: InChI=1S/C16H26N4OS/c1-19-8-4-9-20(11-10-19)16-14(5-3-7-17-16)13-18-15(21)6-12-22-2/h3,5,7H,4,6,8-13H2,1-2H3,(H,18,21)
• InChIKey: URQVDLRMAUOBTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-3-(methylsulfanyl)propanamide
• 别名: N-{[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl}-3-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 15.63015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5499436
• LogD (pH = 7.4): 0.30223784
• Log P: 1.3679124
• 摩尔折射率: 94.5571 cm^3
• 极化性: 35.887848 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.69
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5