5,7-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 653989
• 分子式: C15H18N6S2
• 平均质量: 346.47362
• 单一同位素质量: 346.10343661
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C15H18N6S2/c1-9-7-10(2)19-14-12(9)13(17-8-18-14)16-5-4-6-22-15-21-20-11(3)23-15/h7-8H,4-6H2,1-3H3,(H,16,17,18,19)
• InChIKey: VJYJUTSIBAQFIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,7-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrido[2,3-d]pyrimidin-4-amine
• 别名: 5,7-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.11278
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2018106
• LogD (pH = 7.4): 2.212761
• Log P: 2.2129025
• 摩尔折射率: 99.3641 cm^3
• 极化性: 36.03514 Å^3
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.93
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 6