4-methoxy-N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]benzene-1-sulfonamide

• ChemBase编号: 442970
• 分子式: C19H26N4O3S2
• 平均质量: 422.56474
• 单一同位素质量: 422.14463271
• SMILES: S(=O)(=O)(NCC1CN(Cc2cnc(nc2)SC)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C19H26N4O3S2/c1-26-17-5-7-18(8-6-17)28(24,25)22-12-15-4-3-9-23(13-15)14-16-10-20-19(27-2)21-11-16/h5-8,10-11,15,22H,3-4,9,12-14H2,1-2H3
• InChIKey: XLMULNZIYPZDBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]benzenesulfonamide
• 别名: 4-methoxy-N-[(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452713
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9376616
• LogD (pH = 7.4): 2.1789296
• Log P: 2.2822108
• 摩尔折射率: 113.7279 cm^3
• 极化性: 44.54015 Å^3
• 极化表面积: 84.42 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: 7
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.42
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5