5,7-dimethyl-N-[4-(oxolan-2-yl)butyl]pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 604016
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCCCCC1OCCC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCCCCC1CCCO1
• InChI: InChI=1S/C17H24N4O/c1-12-10-13(2)21-17-15(12)16(19-11-20-17)18-8-4-3-6-14-7-5-9-22-14/h10-11,14H,3-9H2,1-2H3,(H,18,19,20,21)
• InChIKey: CCUIYQHDMZLSLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-[4-(oxolan-2-yl)butyl]pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,7-dimethyl-N-[4-(oxolan-2-yl)butyl]pyrido[2,3-d]pyrimidin-4-amine
• 别名: 5,7-dimethyl-N-[4-(tetrahydrofuran-2-yl)butyl]pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.1672
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.673808
• LogD (pH = 7.4): 2.6847606
• Log P: 2.684902
• 摩尔折射率: 90.7221 cm^3
• 极化性: 33.844456 Å^3
• 极化表面积: 59.93 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.28
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6