3-{2-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 690568
• 分子式: C18H24N6O4
• 平均质量: 388.42096
• 单一同位素质量: 388.18590328
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(C2)C(=O)CN1C(=O)OCC1)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C18H24N6O4/c1-19-17-20-13-4-7-23(14(25)11-24-8-9-28-18(24)27)10-12(13)15(21-17)16(26)22-5-2-3-6-22/h2-11H2,1H3,(H,19,20,21)
• InChIKey: ORZPQQIRPVBTQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[2-(methylamino)-4-(pyrrolidin-1-ylcarbonyl)-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.844763
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9049185
• LogD (pH = 7.4): -0.9048984
• Log P: -0.9048981
• 摩尔折射率: 101.8034 cm^3
• 极化性: 37.5344 Å^3
• 极化表面积: 107.97 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: 6
• 质子供体: 1
• Log P: -1.97
• LOG S: -1.66
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 4