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

• ChemBase编号: 754570
• 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(NCC2OCCCC2)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NCC1CCCCO1
• InChI: InChI=1S/C18H24N4O2S/c1-2-14-12-25-17(22-14)11-21-18(23)13-6-7-16(19-9-13)20-10-15-5-3-4-8-24-15/h6-7,9,12,15H,2-5,8,10-11H2,1H3,(H,19,20)(H,21,23)
• InChIKey: DRINXJMAOVPYJY-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-2-ylmethyl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[(oxan-2-ylmethyl)amino]pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[(tetrahydro-2H-pyran-2-ylmethyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.329333
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9238406
• LogD (pH = 7.4): 2.0467858
• Log P: 2.0486214
• 摩尔折射率: 99.6056 cm^3
• 极化性: 37.260002 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: 2.86
• LOG S: -5.5
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6