N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[(pyrrolidin-3-yl)amino]pyridine-3-carboxamide

• ChemBase编号: 777306
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NC2CCNC2)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NC1CNCC1
• InChI: InChI=1S/C16H21N5OS/c1-2-12-10-23-15(21-12)9-19-16(22)11-3-4-14(18-7-11)20-13-5-6-17-8-13/h3-4,7,10,13,17H,2,5-6,8-9H2,1H3,(H,18,20)(H,19,22)
• InChIKey: FNGSBGVCJSMEGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[(pyrrolidin-3-yl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(pyrrolidin-3-ylamino)pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(pyrrolidin-3-ylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.3259535
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4649065
• LogD (pH = 7.4): -2.007212
• Log P: 0.7692622
• 摩尔折射率: 92.0409 cm^3
• 极化性: 34.40066 Å^3
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.33
• LOG S: -3.61
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 6