N-(5-{[methyl(pyridin-3-ylmethyl)amino]methyl}pyrimidin-2-yl)benzenesulfonamide

• ChemBase编号: 556161
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: S(=O)(=O)(Nc1ncc(CN(Cc2cnccc2)C)cn1)c1ccccc1
• Canonical SMILES: CN(Cc1cccnc1)Cc1cnc(nc1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H19N5O2S/c1-23(13-15-6-5-9-19-10-15)14-16-11-20-18(21-12-16)22-26(24,25)17-7-3-2-4-8-17/h2-12H,13-14H2,1H3,(H,20,21,22)
• InChIKey: UNTDGDJYCRQBGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{[methyl(pyridin-3-ylmethyl)amino]methyl}pyrimidin-2-yl)benzenesulfonamide
• IUPAC传统名: N-(5-{[methyl(pyridin-3-ylmethyl)amino]methyl}pyrimidin-2-yl)benzenesulfonamide
• 别名: N-(5-{[methyl(pyridin-3-ylmethyl)amino]methyl}pyrimidin-2-yl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 6.7151804
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.037566543
• LogD (pH = 7.4): 1.009247
• Log P: 1.0226105
• 摩尔折射率: 100.4989 cm^3
• 极化性: 39.14621 Å^3
• 极化表面积: 88.08 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: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -0.42
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6