7-(1,4-dioxane-2-carbonyl)-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 609872
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)C1OCCOC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccn1)C1COCCO1
• InChI: InChI=1S/C17H18N4O4/c22-16-11-4-6-21(17(23)14-10-24-7-8-25-14)9-13(11)19-15(20-16)12-3-1-2-5-18-12/h1-3,5,14H,4,6-10H2,(H,19,20,22)
• InChIKey: NWDFOASDKYIISA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,4-dioxane-2-carbonyl)-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(1,4-dioxane-2-carbonyl)-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(1,4-dioxan-2-ylcarbonyl)-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.691444
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.65544933
• LogD (pH = 7.4): -0.673711
• Log P: -0.6545761
• 摩尔折射率: 88.7508 cm^3
• 极化性: 33.705963 Å^3
• 极化表面积: 93.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.12
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 2