5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2-(pyridin-3-yl)pyrimidin-4-ol

• ChemBase编号: 400643
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: C(=O)(c1c(nc(nc1)c1cnccc1)O)N1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: Oc1nc(ncc1C(=O)N1[C@H]2CCNC[C@@H]1CC2)c1cccnc1
• InChI: InChI=1S/C17H19N5O2/c23-16-14(10-20-15(21-16)11-2-1-6-18-8-11)17(24)22-12-3-4-13(22)9-19-7-5-12/h1-2,6,8,10,12-13,19H,3-5,7,9H2,(H,20,21,23)/t12-,13+/m1/s1
• InChIKey: AQDKCVOFQLMAFY-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2-(pyridin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2-(pyridin-3-yl)pyrimidin-4-ol
• 别名: 5-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-ylcarbonyl]-2-pyridin-3-ylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.739895
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5923245
• LogD (pH = 7.4): 0.06881125
• Log P: 1.399002
• 摩尔折射率: 99.6449 cm^3
• 极化性: 34.33578 Å^3
• 极化表面积: 91.24 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: 6
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.65
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 2