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

• ChemBase编号: 499032
• 分子式: C14H15N5S
• 平均质量: 285.3674
• 单一同位素质量: 285.10481651
• SMILES: c1(nc(nc2c1cccn2)C)NC(c1nc(cs1)C)C
• Canonical SMILES: Cc1csc(n1)C(Nc1nc(C)nc2c1cccn2)C
• InChI: InChI=1S/C14H15N5S/c1-8-7-20-14(16-8)9(2)17-13-11-5-4-6-15-12(11)18-10(3)19-13/h4-7,9H,1-3H3,(H,15,17,18,19)
• InChIKey: YWVMPECYTXYCAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.475018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4808762
• LogD (pH = 7.4): 2.481063
• Log P: 2.4810653
• 摩尔折射率: 81.5815 cm^3
• 极化性: 30.197426 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.54
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 3