2-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-{[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 402757
• 分子式: C16H28N4OS
• 平均质量: 324.48472
• 单一同位素质量: 324.19838254
• SMILES: n1c(sc(c1C)CC(=O)NCC1CN(CC(C)(C)C)CC1)N
• Canonical SMILES: O=C(Cc1sc(nc1C)N)NCC1CCN(C1)CC(C)(C)C
• InChI: InChI=1S/C16H28N4OS/c1-11-13(22-15(17)19-11)7-14(21)18-8-12-5-6-20(9-12)10-16(2,3)4/h12H,5-10H2,1-4H3,(H2,17,19)(H,18,21)
• InChIKey: XYVDXEHJXWCUFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-{[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-{[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-{[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.7461605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9793847
• LogD (pH = 7.4): -0.83992213
• Log P: 1.512353
• 摩尔折射率: 91.5538 cm^3
• 极化性: 35.10449 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.72
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6