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

• ChemBase编号: 760942
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(N2CCN(CCC2)C)c(CNC(=O)c2c(nccc2)SC)cccn1
• Canonical SMILES: CSc1ncccc1C(=O)NCc1cccnc1N1CCCN(CC1)C
• InChI: InChI=1S/C19H25N5OS/c1-23-10-5-11-24(13-12-23)17-15(6-3-8-20-17)14-22-18(25)16-7-4-9-21-19(16)26-2/h3-4,6-9H,5,10-14H2,1-2H3,(H,22,25)
• InChIKey: VTLLNJJMANZVNM-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}-2-(methylsulfanyl)pyridine-3-carboxamide
• IUPAC传统名: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-2-(methylsulfanyl)pyridine-3-carboxamide
• 别名: N-{[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl}-2-(methylthio)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.363364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7491676
• LogD (pH = 7.4): 1.103281
• Log P: 2.1689458
• 摩尔折射率: 109.0619 cm^3
• 极化性: 40.688797 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -4.07
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4