N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-2-(methylamino)-1,3-thiazole-4-carboxamide

• ChemBase编号: 527126
• 分子式: C13H22N4O2S
• 平均质量: 298.40438
• 单一同位素质量: 298.14634696
• SMILES: c1(nc(sc1)NC)C(=O)NCC1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)CNC(=O)c1csc(n1)NC
• InChI: InChI=1S/C13H22N4O2S/c1-14-13-16-11(9-20-13)12(18)15-7-10-3-4-17(8-10)5-6-19-2/h9-10H,3-8H2,1-2H3,(H,14,16)(H,15,18)
• InChIKey: WAWBCIUEVCPUBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-2-(methylamino)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-2-(methylamino)-1,3-thiazole-4-carboxamide
• 别名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-2-(methylamino)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.689631
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8253562
• LogD (pH = 7.4): -1.1644232
• Log P: 0.28665283
• 摩尔折射率: 81.1494 cm^3
• 极化性: 30.207043 Å^3
• 极化表面积: 66.49 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: 2
• Log P: -0.61
• LOG S: -2.17
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7