(2S,4R)-4-amino-N,N-diethyl-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 747531
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1[C@H](C(=O)N(CC)CC)C[C@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1nn2c(c1)nccc2)N)CC
• InChI: InChI=1S/C16H22N6O2/c1-3-20(4-2)16(24)13-8-11(17)10-21(13)15(23)12-9-14-18-6-5-7-22(14)19-12/h5-7,9,11,13H,3-4,8,10,17H2,1-2H3/t11-,13+/m1/s1
• InChIKey: SRAVTMRBRBMBGR-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N,N-diethyl-1-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 18.391829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4076364
• LogD (pH = 7.4): -2.205549
• Log P: -0.46800154
• 摩尔折射率: 99.7325 cm^3
• 极化性: 33.85358 Å^3
• 极化表面积: 96.83 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: -2.28
• LOG S: -0.97
• 极化表面积: 96.83 Å^2
• 可自由旋转的化学键: 4