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

• ChemBase编号: 673966
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NCC2N(C)CCCC2)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NCC1CCCCN1C
• InChI: InChI=1S/C19H27N5OS/c1-3-15-13-26-18(23-15)12-22-19(25)14-7-8-17(20-10-14)21-11-16-6-4-5-9-24(16)2/h7-8,10,13,16H,3-6,9,11-12H2,1-2H3,(H,20,21)(H,22,25)
• InChIKey: YJGCLYJHKBJWTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.331275
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.84658116
• LogD (pH = 7.4): 0.8930263
• Log P: 2.1142416
• 摩尔折射率: 106.5812 cm^3
• 极化性: 39.910755 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.66
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6