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

• ChemBase编号: 533603
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)C[C@H]1[C@H]3C=C[C@@H](C1)C3)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C20H26N4O2/c25-19(11-16-10-14-1-2-15(16)9-14)24-4-3-17-18(12-24)21-13-22-20(17)23-5-7-26-8-6-23/h1-2,13-16H,3-12H2/t14-,15+,16+/m1/s1
• InChIKey: LHYIYGZMNRJEJT-PMPSAXMXSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylacetyl]-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4124804
• LogD (pH = 7.4): 1.4290974
• Log P: 1.4293135
• 摩尔折射率: 101.7281 cm^3
• 极化性: 37.888966 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 1.07
• LOG S: -2.7
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3