2-{[2-(dimethylamino)ethyl](methyl)amino}-N-(2,2-dimethyloxan-4-yl)-6-[4-(methylsulfanyl)phenyl]pyridine-3-carboxamide

• ChemBase编号: 693123
• 分子式: C25H36N4O2S
• 平均质量: 456.64394
• 单一同位素质量: 456.25589741
• SMILES: c1(c(C(=O)NC2CC(OCC2)(C)C)ccc(n1)c1ccc(SC)cc1)N(CCN(C)C)C
• Canonical SMILES: CSc1ccc(cc1)c1ccc(c(n1)N(CCN(C)C)C)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C25H36N4O2S/c1-25(2)17-19(13-16-31-25)26-24(30)21-11-12-22(18-7-9-20(32-6)10-8-18)27-23(21)29(5)15-14-28(3)4/h7-12,19H,13-17H2,1-6H3,(H,26,30)
• InChIKey: MESLMSDJJUBOLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(dimethylamino)ethyl](methyl)amino}-N-(2,2-dimethyloxan-4-yl)-6-[4-(methylsulfanyl)phenyl]pyridine-3-carboxamide
• IUPAC传统名: 2-{[2-(dimethylamino)ethyl](methyl)amino}-N-(2,2-dimethyloxan-4-yl)-6-[4-(methylsulfanyl)phenyl]pyridine-3-carboxamide
• 别名: 2-[[2-(dimethylamino)ethyl](methyl)amino]-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-6-[4-(methylthio)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.444517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86016136
• LogD (pH = 7.4): 2.5784955
• Log P: 3.8706663
• 摩尔折射率: 135.693 cm^3
• 极化性: 52.842255 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 4.77
• LOG S: -5.69
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6