N,2-dimethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 351930
• 分子式: C18H20N4S
• 平均质量: 324.4432
• 单一同位素质量: 324.14086766
• SMILES: c1(c2c(nc(n1)C)nccc2)N(CCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCN(c1nc(C)nc2c1cccn2)C
• InChI: InChI=1S/C18H20N4S/c1-13-6-8-15(9-7-13)23-12-11-22(3)18-16-5-4-10-19-17(16)20-14(2)21-18/h4-10H,11-12H2,1-3H3
• InChIKey: VWPFRQDCUQPBMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}pyrido[2,3-d]pyrimidin-4-amine
• 别名: N,2-dimethyl-N-{2-[(4-methylphenyl)thio]ethyl}pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6166296
• LogD (pH = 7.4): 4.616681
• Log P: 4.616682
• 摩尔折射率: 99.6752 cm^3
• 极化性: 37.33282 Å^3
• 极化表面积: 41.91 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: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -5.51
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5