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

• ChemBase编号: 434640
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Cc1nn2c(c1)[nH]c(cc2=O)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C21H26N6O/c1-15-8-20-23-18(9-21(28)27(20)24-15)13-26-11-16-5-6-19(26)14-25(10-16)12-17-4-2-3-7-22-17/h2-4,7-9,16,19,23H,5-6,10-14H2,1H3/t16-,19+/m0/s1
• InChIKey: DFWQGGGIWDTZDC-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[(1S,5R)-3-(pyridin-2-ylmethyl)-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-{[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-5-{[(1S*,5R*)-3-(pyridin-2-ylmethyl)-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: 10.6563015
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6587875
• LogD (pH = 7.4): 0.32332313
• Log P: 1.1063243
• 摩尔折射率: 110.313 cm^3
• 极化性: 41.504498 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -0.04
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 4