4-(2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}ethyl)benzene-1-sulfonamide

• ChemBase编号: 330629
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNc1nc(nc(c1)C)c1cnccc1)N
• Canonical SMILES: Cc1cc(NCCc2ccc(cc2)S(=O)(=O)N)nc(n1)c1cccnc1
• InChI: InChI=1S/C18H19N5O2S/c1-13-11-17(23-18(22-13)15-3-2-9-20-12-15)21-10-8-14-4-6-16(7-5-14)26(19,24)25/h2-7,9,11-12H,8,10H2,1H3,(H2,19,24,25)(H,21,22,23)
• InChIKey: ZJVGHVHRZMXPQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}ethyl)benzene-1-sulfonamide
• IUPAC传统名: 4-(2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}ethyl)benzenesulfonamide
• 别名: 4-{2-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.402604
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6755476
• LogD (pH = 7.4): 2.204671
• Log P: 2.2185295
• 摩尔折射率: 112.6008 cm^3
• 极化性: 39.29094 Å^3
• 极化表面积: 110.86 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: 1.99
• LOG S: -3.6
• 极化表面积: 110.86 Å^2
• 可自由旋转的化学键: 6