2-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-tert-butylbenzene-1-sulfonamide

• ChemBase编号: 743593
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: S(=O)(=O)(c1c(c2nc(nc(c2)N)N2CCCC2)cccc1)NC(C)(C)C
• Canonical SMILES: Nc1nc(nc(c1)c1ccccc1S(=O)(=O)NC(C)(C)C)N1CCCC1
• InChI: InChI=1S/C18H25N5O2S/c1-18(2,3)22-26(24,25)15-9-5-4-8-13(15)14-12-16(19)21-17(20-14)23-10-6-7-11-23/h4-5,8-9,12,22H,6-7,10-11H2,1-3H3,(H2,19,20,21)
• InChIKey: ZRZPPIGEASLCKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-tert-butylbenzene-1-sulfonamide
• IUPAC传统名: 2-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-tert-butylbenzenesulfonamide
• 别名: 2-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-(tert-butyl)benzenesulfonamide

理论计算性质

Provided by Chembridge

• LOG S: -4.67
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 3.2

JChem

• 摩尔折射率: 105.2762 cm^3
• 极化性: 41.043278 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.716836
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4977865
• LogD (pH = 7.4): 2.913518
• Log P: 2.9246366