1-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

• ChemBase编号: 605569
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)N1C[C@@H]2N[C@H](C1)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N1C[C@@H]2CC[C@H](C1)N2)c1ccccn1
• InChI: InChI=1S/C20H24N6O/c1-13(27)25-9-7-16-18(12-25)23-19(17-4-2-3-8-21-17)24-20(16)26-10-14-5-6-15(11-26)22-14/h2-4,8,14-15,22H,5-7,9-12H2,1H3/t14-,15+
• InChIKey: ZDKAXRWJUVWKEL-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 7-acetyl-4-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-yl]-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5832895
• LogD (pH = 7.4): -0.57171315
• Log P: 1.7321235
• 摩尔折射率: 113.5847 cm^3
• 极化性: 39.861843 Å^3
• 极化表面积: 74.25 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: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.12
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 2