9-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-6-oxa-9-azaspiro[4.5]decane

• ChemBase编号: 433169
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c12c(N3CC4(OCC3)CCCC4)ncnc1nc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C17H22N4O/c1-12-9-13(2)20-15-14(12)16(19-11-18-15)21-7-8-22-17(10-21)5-3-4-6-17/h9,11H,3-8,10H2,1-2H3
• InChIKey: AOPACGYHKGKQRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-6-oxa-9-azaspiro[4.5]decane
• IUPAC传统名: 9-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-6-oxa-9-azaspiro[4.5]decane
• 别名: 5,7-dimethyl-4-(6-oxa-9-azaspiro[4.5]dec-9-yl)pyrido[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9318774
• LogD (pH = 7.4): 2.939559
• Log P: 2.9396577
• 摩尔折射率: 87.9685 cm^3
• 极化性: 33.11451 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.0
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 1