N-methyl-2-{[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethane-1-sulfonamide

• ChemBase编号: 661511
• 分子式: C14H22N6O2S
• 平均质量: 338.42848
• 单一同位素质量: 338.15249497
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NCCS(=O)(=O)NC
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NCCS(=O)(=O)NC)C
• InChI: InChI=1S/C14H22N6O2S/c1-4-8-20-10-12(11(2)19-20)13-5-6-16-14(18-13)17-7-9-23(21,22)15-3/h5-6,10,15H,4,7-9H2,1-3H3,(H,16,17,18)
• InChIKey: PNEPJWLIEPPYHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethane-1-sulfonamide
• IUPAC传统名: N-methyl-2-{[4-(3-methyl-1-propylpyrazol-4-yl)pyrimidin-2-yl]amino}ethanesulfonamide
• 别名: N-methyl-2-{[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-2-pyrimidinyl]amino}ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.562466
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.33962306
• LogD (pH = 7.4): 0.34196988
• Log P: 0.34202668
• 摩尔折射率: 101.5122 cm^3
• 极化性: 35.50049 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.78
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 7