2-(methylamino)-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)pyridine-3-carboxamide

• ChemBase编号: 377599
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: c1(C(=O)N(CC=C)CCSc2ccccc2)c(nccc1)NC
• Canonical SMILES: C=CCN(C(=O)c1cccnc1NC)CCSc1ccccc1
• InChI: InChI=1S/C18H21N3OS/c1-3-12-21(13-14-23-15-8-5-4-6-9-15)18(22)16-10-7-11-20-17(16)19-2/h3-11H,1,12-14H2,2H3,(H,19,20)
• InChIKey: MUKXLCPEUBOJFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-(methylamino)-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-2-(methylamino)-N-[2-(phenylthio)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 19.857025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.455904
• LogD (pH = 7.4): 3.6687105
• Log P: 3.672304
• 摩尔折射率: 99.494 cm^3
• 极化性: 36.85466 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.64
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8