N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 382290
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: C(=O)(c1cc(ncc1)NC)N(CCc1c(ncs1)C)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C14H18N4OS/c1-10-12(20-9-17-10)5-7-18(3)14(19)11-4-6-16-13(8-11)15-2/h4,6,8-9H,5,7H2,1-3H3,(H,15,16)
• InChIKey: NJVZNDJSCABJGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(methylamino)pyridine-4-carboxamide
• 别名: N-methyl-2-(methylamino)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96579087
• LogD (pH = 7.4): 1.0552607
• Log P: 1.0565381
• 摩尔折射率: 82.3422 cm^3
• 极化性: 29.9207 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.95
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5