5,7-dimethyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 614749
• 分子式: C12H13F3N4S
• 平均质量: 302.3186296
• 单一同位素质量: 302.0813021
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCCSC(F)(F)F
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCCSC(F)(F)F
• InChI: InChI=1S/C12H13F3N4S/c1-7-5-8(2)19-11-9(7)10(17-6-18-11)16-3-4-20-12(13,14)15/h5-6H,3-4H2,1-2H3,(H,16,17,18,19)
• InChIKey: ZMQJWJJCDGDORY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,7-dimethyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}pyrido[2,3-d]pyrimidin-4-amine
• 别名: 5,7-dimethyl-N-{2-[(trifluoromethyl)thio]ethyl}pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.513887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3663363
• LogD (pH = 7.4): 3.3771603
• Log P: 3.3773
• 摩尔折射率: 75.7089 cm^3
• 极化性: 27.055758 Å^3
• 极化表面积: 50.7 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: 1
• Log P: 3.26
• LOG S: -4.19
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5