(1S,5R)-3-{[5-(2-amino-6-methylpyrimidin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 479567
• 分子式: C20H28N8O
• 平均质量: 396.48932
• 单一同位素质量: 396.23860756
• SMILES: C1[C@@H]2C(=O)N[C@H](CN1Cc1nn3c(c1)CN(c1nc(nc(c1)C)N)CC3)CCC2
• Canonical SMILES: Cc1nc(N)nc(c1)N1CCn2c(C1)cc(n2)CN1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C20H28N8O/c1-13-7-18(24-20(21)22-13)27-5-6-28-17(12-27)8-16(25-28)11-26-9-14-3-2-4-15(10-26)23-19(14)29/h7-8,14-15H,2-6,9-12H2,1H3,(H,23,29)(H2,21,22,24)/t14-,15+/m1/s1
• InChIKey: PDPXCWGQEWRUNU-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[5-(2-amino-6-methylpyrimidin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-{[5-(2-amino-6-methylpyrimidin-4-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-{[5-(2-amino-6-methyl-4-pyrimidinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.023151
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.380202
• LogD (pH = 7.4): -0.09481647
• Log P: 0.63570744
• 摩尔折射率: 123.3963 cm^3
• 极化性: 41.56986 Å^3
• 极化表面积: 105.2 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: 2
• Log P: -1.05
• LOG S: -2.5
• 极化表面积: 105.2 Å^2
• 可自由旋转的化学键: 3