N-(cyclopropylmethyl)-2-(methylsulfanyl)-N-(propan-2-yl)pyridine-3-carboxamide

• ChemBase编号: 515598
• 分子式: C14H20N2OS
• 平均质量: 264.3864
• 单一同位素质量: 264.12963427
• SMILES: C(=O)(c1c(nccc1)SC)N(CC1CC1)C(C)C
• Canonical SMILES: CSc1ncccc1C(=O)N(C(C)C)CC1CC1
• InChI: InChI=1S/C14H20N2OS/c1-10(2)16(9-11-6-7-11)14(17)12-5-4-8-15-13(12)18-3/h4-5,8,10-11H,6-7,9H2,1-3H3
• InChIKey: FHYXOFXSRNHCFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-2-(methylsulfanyl)-N-(propan-2-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-N-isopropyl-2-(methylsulfanyl)pyridine-3-carboxamide
• 别名: N-(cyclopropylmethyl)-N-isopropyl-2-(methylthio)nicotinamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8299255
• LogD (pH = 7.4): 2.8301973
• Log P: 2.8302007
• 摩尔折射率: 76.9547 cm^3
• 极化性: 29.328693 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.03
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5