3-[2-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)ethyl]-1,3-oxazinan-2-one

• ChemBase编号: 591502
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCCN1C(=O)OCCC1
• Canonical SMILES: O=C1OCCCN1CCNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C15H19N5O2/c1-10-8-11(2)19-14-12(10)13(17-9-18-14)16-4-6-20-5-3-7-22-15(20)21/h8-9H,3-7H2,1-2H3,(H,16,17,18,19)
• InChIKey: SXJXSINLQHBSPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)ethyl]-1,3-oxazinan-2-one
• IUPAC传统名: 3-[2-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)ethyl]-1,3-oxazinan-2-one
• 别名: 3-{2-[(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl}-1,3-oxazinan-2-one

理论计算性质

JChem

• Acid pKa: 18.242777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9867964
• LogD (pH = 7.4): 0.9975478
• Log P: 0.9976867
• 摩尔折射率: 85.1667 cm^3
• 极化性: 31.390919 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.13
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 4