2-methyl-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 849271
• 分子式: C17H15N7S
• 平均质量: 349.4129
• 单一同位素质量: 349.11096452
• SMILES: c1(nc(cs1)CCNc1nc(nc2c1cccn2)C)c1nccnc1
• Canonical SMILES: Cc1nc(NCCc2csc(n2)c2nccnc2)c2c(n1)nccc2
• InChI: InChI=1S/C17H15N7S/c1-11-22-15-13(3-2-5-20-15)16(23-11)21-6-4-12-10-25-17(24-12)14-9-18-7-8-19-14/h2-3,5,7-10H,4,6H2,1H3,(H,20,21,22,23)
• InChIKey: RMYRUESAWHGAHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}pyrido[2,3-d]pyrimidin-4-amine
• 别名: 2-methyl-N-[2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.67
• LOG S: -3.62
• 极化表面积: 89.37 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6

JChem

• LogD (pH = 5.5): 1.9101936
• LogD (pH = 7.4): 1.9102672
• Log P: 1.9102682
• 摩尔折射率: 107.7621 cm^3
• 极化性: 36.861 Å^3
• 极化表面积: 89.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.901089
• 质子受体: 7
• 质子供体: 1