N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 643456
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: n1c(scc1CC)CNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C17H22N4OS/c1-2-14-12-23-15(20-14)11-19-17(22)16(21-8-3-4-9-21)13-6-5-7-18-10-13/h5-7,10,12,16H,2-4,8-9,11H2,1H3,(H,19,22)
• InChIKey: DPVHUJUWMDNGCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.771593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29157826
• LogD (pH = 7.4): 1.4220105
• Log P: 1.497779
• 摩尔折射率: 90.9 cm^3
• 极化性: 35.295017 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.45
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6