2-methyl-5-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 844501
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1nn2c(c1)[nH]c(cc2=O)CN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C19H23N7O/c1-13-7-17-22-15(8-18(27)26(17)23-13)11-24-9-14-3-4-16(24)12-25(10-14)19-20-5-2-6-21-19/h2,5-8,14,16,22H,3-4,9-12H2,1H3/t14-,16-/m1/s1
• InChIKey: LSZLNDFXINELDT-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-methyl-5-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-5-{[(1R*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}pyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.655608
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.86622316
• LogD (pH = 7.4): 0.78703964
• Log P: 1.1644475
• 摩尔折射率: 105.4883 cm^3
• 极化性: 38.405476 Å^3
• 极化表面积: 79.18 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: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.26
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 3