7-[2-(2H-1,3-benzodioxol-5-yloxy)propanoyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 747148
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)C(Oc1cc3c(OCO3)cc1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)C)C(Oc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H19N3O5/c1-10(26-12-3-4-15-16(7-12)25-9-24-15)18(23)21-6-5-13-14(8-21)19-11(2)20-17(13)22/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,19,20,22)
• InChIKey: IUCOCZXJABXKEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2H-1,3-benzodioxol-5-yloxy)propanoyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-(2H-1,3-benzodioxol-5-yloxy)propanoyl]-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[2-(1,3-benzodioxol-5-yloxy)propanoyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.222164
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.21256328
• LogD (pH = 7.4): 0.2068919
• Log P: 0.21263856
• 摩尔折射率: 91.5589 cm^3
• 极化性: 35.25616 Å^3
• 极化表面积: 89.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.9
• 极化表面积: 93.75 Å^2
• 可自由旋转的化学键: 3