(1R,4S)-2-(2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carbonyl)-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 632817
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: N1(C(=O)c2c(N3Cc4c(nc(nc4)CC)C3)nccc2)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)c1ncccc1C(=O)N1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C20H23N5O/c1-2-18-22-9-14-11-24(12-17(14)23-18)19-16(4-3-7-21-19)20(26)25-10-13-5-6-15(25)8-13/h3-4,7,9,13,15H,2,5-6,8,10-12H2,1H3/t13-,15+/m0/s1
• InChIKey: RCBUSJMEXBTZJD-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-2-(2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carbonyl)-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1R,4S)-2-(2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carbonyl)-2-azabicyclo[2.2.1]heptane
• 别名: 6-{3-[(1R*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]pyridin-2-yl}-2-ethyl-6,7-dihydro-5H-pyrrolo[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): 2.3432534
• LogD (pH = 7.4): 2.4574153
• Log P: 2.4590945
• 摩尔折射率: 100.6278 cm^3
• 极化性: 37.36006 Å^3
• 极化表面积: 62.22 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: -0.24
• LOG S: -2.85
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3