N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 512801
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c12c(C(=O)N[C@H]3CN4CC[C@H]3CC4)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N[C@H]1CN2CC[C@H]1CC2)CC
• InChI: InChI=1S/C19H28N6O/c1-3-23(4-2)11-14-9-20-18-16(10-21-25(18)12-14)19(26)22-17-13-24-7-5-15(17)6-8-24/h9-10,12,15,17H,3-8,11,13H2,1-2H3,(H,22,26)/t17-/m0/s1
• InChIKey: XNEOBSBKSROMRS-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.87628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3582354
• LogD (pH = 7.4): -0.8637266
• Log P: 0.75795066
• 摩尔折射率: 113.7589 cm^3
• 极化性: 38.922432 Å^3
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.33
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 6