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

• ChemBase编号: 845699
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: S(=O)(=O)(c1c(c2nc(nc(c2)NCCO)N)cccc1)NC(C)(C)C
• Canonical SMILES: OCCNc1nc(N)nc(c1)c1ccccc1S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C16H23N5O3S/c1-16(2,3)21-25(23,24)13-7-5-4-6-11(13)12-10-14(18-8-9-22)20-15(17)19-12/h4-7,10,21-22H,8-9H2,1-3H3,(H3,17,18,19,20)
• InChIKey: QBSSWTRIDZLMME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.717114
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.6039473
• LogD (pH = 7.4): 1.1755204
• Log P: 1.1934713
• 摩尔折射率: 99.7927 cm^3
• 极化性: 38.719963 Å^3
• 极化表面积: 130.23 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: 5
• 质子供体: 4
• Log P: 1.77
• LOG S: -3.38
• 极化表面积: 130.23 Å^2
• 可自由旋转的化学键: 6