1-{4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

• ChemBase编号: 415115
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)N1[C@H]2C[C@H](NC2)C1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N1C[C@@H]2C[C@H]1CN2)c1ccccn1
• InChI: InChI=1S/C19H22N6O/c1-12(26)24-7-5-15-17(11-24)22-18(16-4-2-3-6-20-16)23-19(15)25-10-13-8-14(25)9-21-13/h2-4,6,13-14,21H,5,7-11H2,1H3/t13-,14-/m0/s1
• InChIKey: WBAOFRLFWWCSPG-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-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-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 7-acetyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-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): -2.037509
• LogD (pH = 7.4): -0.9058368
• Log P: 1.2565799
• 摩尔折射率: 108.9401 cm^3
• 极化性: 38.02091 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: -0.62
• LOG S: -2.54
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 2