N-[(2-ethoxypyridin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 540999
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C17H22N4O2S/c1-2-23-17-13(6-5-7-18-17)10-20-16(22)14-11-19-15(24-14)12-21-8-3-4-9-21/h5-7,11H,2-4,8-10,12H2,1H3,(H,20,22)
• InChIKey: BVARBPHEDKNIMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[(2-ethoxypyridin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.333379
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.501033
• LogD (pH = 7.4): 1.5058111
• Log P: 1.5595499
• 摩尔折射率: 94.4173 cm^3
• 极化性: 35.886055 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: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.56
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7