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

• ChemBase编号: 384624
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: S(=O)(=O)(c1c(c2cc(nc(n2)N)N2CCCC2)cccc1)NC(C)(C)C
• Canonical SMILES: Nc1nc(cc(n1)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(21-17(19)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: CJYXTKBISBCXLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.716796
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4065514
• LogD (pH = 7.4): 2.9100106
• Log P: 2.9246366
• 摩尔折射率: 105.2762 cm^3
• 极化性: 41.043106 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.22
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4