4-[(3-methylphenyl)sulfanyl]-1-{2-methylpyrido[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 617454
• 分子式: C20H22N4S
• 平均质量: 350.48048
• 单一同位素质量: 350.15651772
• SMILES: c1(c2c(nc(n1)C)nccc2)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)c1nc(C)nc2c1cccn2
• InChI: InChI=1S/C20H22N4S/c1-14-5-3-6-17(13-14)25-16-8-11-24(12-9-16)20-18-7-4-10-21-19(18)22-15(2)23-20/h3-7,10,13,16H,8-9,11-12H2,1-2H3
• InChIKey: SQTGKZDZGFWTMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methylphenyl)sulfanyl]-1-{2-methylpyrido[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 4-[(3-methylphenyl)sulfanyl]-1-{2-methylpyrido[2,3-d]pyrimidin-4-yl}piperidine
• 别名: 2-methyl-4-{4-[(3-methylphenyl)thio]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): 4.681138
• LogD (pH = 7.4): 4.681187
• Log P: 4.6811876
• 摩尔折射率: 107.0024 cm^3
• 极化性: 40.28859 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: 2.73
• LOG S: -6.38
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3