7-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 568725
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)[C@H]1[C@H]3C=C[C@@H](C1)C3)CC2
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C20H20N4O2/c25-19-14-6-8-24(20(26)15-10-12-4-5-13(15)9-12)11-17(14)22-18(23-19)16-3-1-2-7-21-16/h1-5,7,12-13,15H,6,8-11H2,(H,22,23,25)/t12-,13+,15-/m1/s1
• InChIKey: KRKNEXGSKPODAL-VNHYZAJKSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-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: 8.691445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9425382
• LogD (pH = 7.4): 0.9242789
• Log P: 0.9434138
• 摩尔折射率: 98.4904 cm^3
• 极化性: 36.800106 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.42
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2