1-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one

• ChemBase编号: 650611
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)CCc1cc(no1)O)CC2)N(C)C
• Canonical SMILES: Oc1noc(c1)CCC(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C
• InChI: InChI=1S/C17H24N6O3/c1-21(2)16-12-7-8-23(10-13(12)18-17(19-16)22(3)4)15(25)6-5-11-9-14(24)20-26-11/h9H,5-8,10H2,1-4H3,(H,20,24)
• InChIKey: PYPPDZIXWCIDMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• IUPAC传统名: 1-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• 别名: 5-{3-[2,4-bis(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-3-oxopropyl}isoxazol-3-ol

理论计算性质

JChem

• Acid pKa: 6.2500377
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8535846
• LogD (pH = 7.4): 0.17714755
• Log P: 0.95512104
• 摩尔折射率: 100.5311 cm^3
• 极化性: 35.97202 Å^3
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.19
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 5