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

• ChemBase编号: 347172
• 分子式: C15H18N6S
• 平均质量: 314.40862
• 单一同位素质量: 314.13136561
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCc1c(nns1)C(C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCc1snnc1C(C)C
• InChI: InChI=1S/C15H18N6S/c1-8(2)13-11(22-21-20-13)6-16-14-12-9(3)5-10(4)19-15(12)18-7-17-14/h5,7-8H,6H2,1-4H3,(H,16,17,18,19)
• InChIKey: CVTKCFQRTZFUOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.6444
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.054744
• LogD (pH = 7.4): 3.064834
• Log P: 3.0649643
• 摩尔折射率: 90.844 cm^3
• 极化性: 32.96328 Å^3
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.65
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 4