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

• ChemBase编号: 333565
• 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)c1cnccc1)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)c1cccnc1)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C21H22N4O2/c26-19(10-16-9-13-3-4-14(16)8-13)25-7-5-17-18(12-25)23-20(24-21(17)27)15-2-1-6-22-11-15/h1-4,6,11,13-14,16H,5,7-10,12H2,(H,23,24,27)/t13-,14+,16+/m1/s1
• InChIKey: WHAKMMSEWABDEP-YCPHGPKFSA-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-3-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-3-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-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.951112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7443137
• LogD (pH = 7.4): 0.7354929
• Log P: 0.746165
• 摩尔折射率: 103.4375 cm^3
• 极化性: 38.634968 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