N3-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-N1-(pyridin-3-yl)propane-1,3-diamine

• ChemBase编号: 781069
• 分子式: C14H19N5O2S
• 平均质量: 321.39796
• 单一同位素质量: 321.12594587
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCCCNc1cnccc1)C
• Canonical SMILES: Cc1ncc(c(n1)NCCCNc1cccnc1)S(=O)(=O)C
• InChI: InChI=1S/C14H19N5O2S/c1-11-18-10-13(22(2,20)21)14(19-11)17-8-4-7-16-12-5-3-6-15-9-12/h3,5-6,9-10,16H,4,7-8H2,1-2H3,(H,17,18,19)
• InChIKey: JEIAQYRYIWTRFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-N1-(pyridin-3-yl)propane-1,3-diamine
• IUPAC传统名: N3-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-N1-(pyridin-3-yl)propane-1,3-diamine
• 别名: N-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]-N'-pyridin-3-ylpropane-1,3-diamine

理论计算性质

JChem

• Acid pKa: 15.922632
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.52778506
• LogD (pH = 7.4): -0.22147085
• Log P: -0.21503183
• 摩尔折射率: 88.8489 cm^3
• 极化性: 32.82344 Å^3
• 极化表面积: 96.87 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: 0.13
• LOG S: -2.46
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 7