2-methyl-N-{1-oxaspiro[4.5]decan-3-yl}pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 510378
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(nc(nc2c1cccn2)C)NC1CC2(OC1)CCCCC2
• Canonical SMILES: Cc1nc(NC2COC3(C2)CCCCC3)c2c(n1)nccc2
• InChI: InChI=1S/C17H22N4O/c1-12-19-15-14(6-5-9-18-15)16(20-12)21-13-10-17(22-11-13)7-3-2-4-8-17/h5-6,9,13H,2-4,7-8,10-11H2,1H3,(H,18,19,20,21)
• InChIKey: UPXJSAZGPGTSBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{1-oxaspiro[4.5]decan-3-yl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-{1-oxaspiro[4.5]decan-3-yl}pyrido[2,3-d]pyrimidin-4-amine
• 别名: 2-methyl-N-1-oxaspiro[4.5]dec-3-ylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.764587
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6222062
• LogD (pH = 7.4): 2.6222708
• Log P: 2.6222715
• 摩尔折射率: 87.862 cm^3
• 极化性: 33.193264 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: 1.79
• LOG S: -4.4
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 2