4-({[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)benzene-1-sulfonamide

• ChemBase编号: 750806
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: c1(c(nn(c1C)CC)C)c1nc(ncc1)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: CCn1nc(c(c1C)c1ccnc(n1)NCc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C18H22N6O2S/c1-4-24-13(3)17(12(2)23-24)16-9-10-20-18(22-16)21-11-14-5-7-15(8-6-14)27(19,25)26/h5-10H,4,11H2,1-3H3,(H2,19,25,26)(H,20,21,22)
• InChIKey: JVVPAQXKWAXJRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-({[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)pyrimidin-2-yl]amino}methyl)benzenesulfonamide
• 别名: 4-({[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-pyrimidinyl]amino}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.217237
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6772509
• LogD (pH = 7.4): 1.6798525
• Log P: 1.6804787
• 摩尔折射率: 117.79 cm^3
• 极化性: 41.274414 Å^3
• 极化表面积: 115.79 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: 2
• Log P: 0.99
• LOG S: -2.87
• 极化表面积: 115.79 Å^2
• 可自由旋转的化学键: 6