(2S)-1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 457370
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1[C@H](C(=O)N)CCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCC[C@H]1C(=O)N)CC
• InChI: InChI=1S/C17H24N6O2/c1-3-21(4-2)10-12-8-19-16-13(9-20-23(16)11-12)17(25)22-7-5-6-14(22)15(18)24/h8-9,11,14H,3-7,10H2,1-2H3,(H2,18,24)/t14-/m0/s1
• InChIKey: MCAYJVCFOZTXCM-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidine-2-carboxamide
• 别名: (2S)-1-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.076773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9298193
• LogD (pH = 7.4): -1.1693902
• Log P: -0.10522783
• 摩尔折射率: 105.8784 cm^3
• 极化性: 35.683228 Å^3
• 极化表面积: 96.83 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: -2.85
• LOG S: -0.59
• 极化表面积: 96.83 Å^2
• 可自由旋转的化学键: 6