N,N-dimethyl-4-({[4-(methylamino)pyrimidin-2-yl]amino}methyl)benzene-1-sulfonamide

• ChemBase编号: 521587
• 分子式: C14H19N5O2S
• 平均质量: 321.39796
• 单一同位素质量: 321.12594587
• SMILES: S(=O)(=O)(c1ccc(CNc2nc(ccn2)NC)cc1)N(C)C
• Canonical SMILES: CNc1ccnc(n1)NCc1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H19N5O2S/c1-15-13-8-9-16-14(18-13)17-10-11-4-6-12(7-5-11)22(20,21)19(2)3/h4-9H,10H2,1-3H3,(H2,15,16,17,18)
• InChIKey: OSJIJWNEQCWNTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-({[4-(methylamino)pyrimidin-2-yl]amino}methyl)benzene-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-({[4-(methylamino)pyrimidin-2-yl]amino}methyl)benzenesulfonamide
• 别名: N,N-dimethyl-4-({[4-(methylamino)pyrimidin-2-yl]amino}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 14.833283
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2388816
• LogD (pH = 7.4): 0.8370344
• Log P: 1.0463912
• 摩尔折射率: 89.9333 cm^3
• 极化性: 33.069847 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.21
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5