2-amino-4-ethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 392701
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: c1(c(nc(s1)N)CC)C(=O)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CCc1nc(sc1C(=O)NCC1CCN(C1)CC(C)C)N
• InChI: InChI=1S/C15H26N4OS/c1-4-12-13(21-15(16)18-12)14(20)17-7-11-5-6-19(9-11)8-10(2)3/h10-11H,4-9H2,1-3H3,(H2,16,18)(H,17,20)
• InChIKey: AKXLZKATYKUSIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-ethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-4-ethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: 2-amino-4-ethyl-N-[(1-isobutylpyrrolidin-3-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Log P: 1.8547225
• 摩尔折射率: 87.7312 cm^3
• 极化性: 33.07378 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.357746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5920388
• LogD (pH = 7.4): -0.56762856

Provided by Chembridge

• Log P: 1.86
• LOG S: -3.05
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2