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

• ChemBase编号: 831843
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)COCC1OCCCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccncc1)COCC1CCCCO1
• InChI: InChI=1S/C20H24N4O4/c25-18(13-27-12-15-3-1-2-10-28-15)24-9-6-16-17(11-24)22-19(23-20(16)26)14-4-7-21-8-5-14/h4-5,7-8,15H,1-3,6,9-13H2,(H,22,23,26)
• InChIKey: RSBVQBAVKCAEKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(oxan-2-ylmethoxy)acetyl]-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-(oxan-2-ylmethoxy)acetyl]-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-pyridin-4-yl-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: 8.994257
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.17565194
• LogD (pH = 7.4): -0.18044266
• Log P: -0.17072457
• 摩尔折射率: 103.1587 cm^3
• 极化性: 39.19404 Å^3
• 极化表面积: 93.12 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: -0.67
• LOG S: -2.74
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 5