2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]phenyl}-6-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 634499
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN2[C@@H]3C[C@@H](C2)CC3)cc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccc(cc1)CN1C[C@@H]2C[C@@H]1CC2)c1cccnc1
• InChI: InChI=1S/C22H22N4O/c27-21-11-20(18-2-1-9-23-12-18)24-22(25-21)17-6-3-15(4-7-17)13-26-14-16-5-8-19(26)10-16/h1-4,6-7,9,11-12,16,19H,5,8,10,13-14H2,(H,24,25,27)/t16-,19-/m0/s1
• InChIKey: GEPMWEZAQFSKBE-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]phenyl}-6-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]phenyl}-6-(pyridin-3-yl)-3H-pyrimidin-4-one
• 别名: 2-{4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylmethyl]phenyl}-6-pyridin-3-ylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.903598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1947237
• LogD (pH = 7.4): 0.15147857
• Log P: 1.380827
• 摩尔折射率: 106.6413 cm^3
• 极化性: 40.36866 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.79
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4