diethyl({3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase编号: 417352
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CC[C@H]2N([C@@H](C1)CC2)C)CC
• InChI: InChI=1S/C20H30N6O/c1-4-24(5-2)12-15-10-21-19-18(11-22-26(19)13-15)20(27)25-9-8-16-6-7-17(14-25)23(16)3/h10-11,13,16-17H,4-9,12,14H2,1-3H3/t16-,17+/m0/s1
• InChIKey: GDEANQQXWYHMGM-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: diethyl({3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: diethyl({3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-ethyl-N-[(3-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.792732
• LogD (pH = 7.4): -1.3194733
• Log P: 1.0383886
• 摩尔折射率: 118.4822 cm^3
• 极化性: 40.762413 Å^3
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.7
• LOG S: -2.61
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 5