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

• ChemBase编号: 664666
• 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(N(CC2OCCC2)C)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N(CC1CCCO1)C
• InChI: InChI=1S/C18H24N4O2S/c1-3-14-12-25-17(21-14)10-20-18(23)13-6-7-16(19-9-13)22(2)11-15-5-4-8-24-15/h6-7,9,12,15H,3-5,8,10-11H2,1-2H3,(H,20,23)
• InChIKey: DANQCIQMBZACPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.30885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.148421
• LogD (pH = 7.4): 2.238038
• Log P: 2.2393186
• 摩尔折射率: 99.2394 cm^3
• 极化性: 37.25948 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 2.65
• LOG S: -5.51
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6