1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-3-[(methylsulfanyl)methyl]piperidine

• ChemBase编号: 519465
• 分子式: C16H22N4S
• 平均质量: 302.43768
• 单一同位素质量: 302.15651772
• SMILES: c12c(N3CC(CSC)CCC3)ncnc1nc(cc2C)C
• Canonical SMILES: CSCC1CCCN(C1)c1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C16H22N4S/c1-11-7-12(2)19-15-14(11)16(18-10-17-15)20-6-4-5-13(8-20)9-21-3/h7,10,13H,4-6,8-9H2,1-3H3
• InChIKey: JBLZKCVIRBDOLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3299294
• LogD (pH = 7.4): 3.3381772
• Log P: 3.3382833
• 摩尔折射率: 91.7143 cm^3
• 极化性: 34.375645 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.34
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3