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

• ChemBase编号: 570995
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NCC2COCCC2)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NCC1CCCOC1
• InChI: InChI=1S/C18H24N4O2S/c1-2-15-12-25-17(22-15)10-21-18(23)14-5-6-16(20-9-14)19-8-13-4-3-7-24-11-13/h5-6,9,12-13H,2-4,7-8,10-11H2,1H3,(H,19,20)(H,21,23)
• InChIKey: GPUJGTPINYFESY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.33353
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5185148
• LogD (pH = 7.4): 1.6468769
• Log P: 1.6488073
• 摩尔折射率: 99.9446 cm^3
• 极化性: 37.260067 Å^3
• 极化表面积: 76.14 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: 2.22
• LOG S: -5.21
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6