5,7-dimethyl-N-{1-oxaspiro[4.4]nonan-3-yl}pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 748581
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(c2c(nc(cc2C)C)ncn1)NC1CC2(OC1)CCCC2
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NC1COC2(C1)CCCC2
• InChI: InChI=1S/C17H22N4O/c1-11-7-12(2)20-15-14(11)16(19-10-18-15)21-13-8-17(22-9-13)5-3-4-6-17/h7,10,13H,3-6,8-9H2,1-2H3,(H,18,19,20,21)
• InChIKey: RKCRMYOLRSYNBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-{1-oxaspiro[4.4]nonan-3-yl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,7-dimethyl-N-{1-oxaspiro[4.4]nonan-3-yl}pyrido[2,3-d]pyrimidin-4-amine
• 别名: 5,7-dimethyl-N-1-oxaspiro[4.4]non-3-ylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.66585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.413918
• LogD (pH = 7.4): 2.4239888
• Log P: 2.4241188
• 摩尔折射率: 88.2693 cm^3
• 极化性: 33.114784 Å^3
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.16
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 2