7-[2-(oxan-2-ylmethoxy)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 851842
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)COCC1OCCCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)COCC1CCCCO1
• InChI: InChI=1S/C15H21N3O4/c19-14(9-21-8-11-3-1-2-6-22-11)18-5-4-12-13(7-18)16-10-17-15(12)20/h10-11H,1-9H2,(H,16,17,20)
• InChIKey: FMWVDJHXIHSBMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(oxan-2-ylmethoxy)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-(oxan-2-ylmethoxy)acetyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.365081
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8559867
• LogD (pH = 7.4): -0.8600702
• Log P: -0.85592526
• 摩尔折射率: 80.1546 cm^3
• 极化性: 30.544159 Å^3
• 极化表面积: 80.23 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: -0.29
• LOG S: -2.5
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 4