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

• ChemBase编号: 854214
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(N(CC2OCCCC2)C)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N(CC1CCCCO1)C
• InChI: InChI=1S/C19H26N4O2S/c1-3-15-13-26-18(22-15)11-21-19(24)14-7-8-17(20-10-14)23(2)12-16-6-4-5-9-25-16/h7-8,10,13,16H,3-6,9,11-12H2,1-2H3,(H,21,24)
• InChIKey: HLHWUISAOQKTEL-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(oxan-2-ylmethyl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[methyl(tetrahydro-2H-pyran-2-ylmethyl)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): 2.5929897
• LogD (pH = 7.4): 2.6826067
• Log P: 2.6838872
• 摩尔折射率: 103.8404 cm^3
• 极化性: 39.094246 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: 3.07
• LOG S: -5.83
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6