N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-[2-(methylsulfanyl)ethyl]piperidin-4-amine

• ChemBase编号: 537336
• 分子式: C17H25N5S
• 平均质量: 331.4789
• 单一同位素质量: 331.18306683
• SMILES: c1(c2c(nc(cc2C)C)ncn1)NC1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCC(CC1)Nc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C17H25N5S/c1-12-10-13(2)20-16-15(12)17(19-11-18-16)21-14-4-6-22(7-5-14)8-9-23-3/h10-11,14H,4-9H2,1-3H3,(H,18,19,20,21)
• InChIKey: RSJXGCROIKVMBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-[2-(methylsulfanyl)ethyl]piperidin-4-amine
• IUPAC传统名: N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-[2-(methylsulfanyl)ethyl]piperidin-4-amine
• 别名: 5,7-dimethyl-N-{1-[2-(methylthio)ethyl]piperidin-4-yl}pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.128828
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0615487
• LogD (pH = 7.4): 0.602061
• Log P: 2.0635972
• 摩尔折射率: 100.9334 cm^3
• 极化性: 37.74523 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.59
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5