7-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetyl}-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 613544
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)C[C@H]1[C@H]3C=C[C@@H](C1)C3)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccn1)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C21H22N4O2/c26-19(11-15-10-13-4-5-14(15)9-13)25-8-6-16-18(12-25)23-20(24-21(16)27)17-3-1-2-7-22-17/h1-5,7,13-15H,6,8-12H2,(H,23,24,27)/t13-,14+,15+/m1/s1
• InChIKey: JTQINQDWCGXZFW-ILXRZTDVSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetyl}-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetyl}-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylacetyl]-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): 1.1311408
• LogD (pH = 7.4): 1.1128803
• Log P: 1.1320152
• 摩尔折射率: 103.0655 cm^3
• 极化性: 38.638653 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.92
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3