N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 484008
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: n1c(c(sc1CCC)CNC(=O)C(N1CCCC1)c1cnccc1)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)C(c1cccnc1)N1CCCC1)C
• InChI: InChI=1S/C19H26N4OS/c1-3-7-17-22-14(2)16(25-17)13-21-19(24)18(23-10-4-5-11-23)15-8-6-9-20-12-15/h6,8-9,12,18H,3-5,7,10-11,13H2,1-2H3,(H,21,24)
• InChIKey: PCXNJLINTSMXMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.626096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80746996
• LogD (pH = 7.4): 2.0278022
• Log P: 2.1246853
• 摩尔折射率: 100.3988 cm^3
• 极化性: 38.89177 Å^3
• 极化表面积: 58.12 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: 2.06
• LOG S: -2.27
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7