(2S,4S)-4-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-amido}-N-ethyl-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 644840
• 分子式: C16H21ClN6O2
• 平均质量: 364.82994
• 单一同位素质量: 364.14145162
• SMILES: c12c(c(nn1cc(cn2)C)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)NCC)Cl
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1nn2c(c1Cl)ncc(c2)C
• InChI: InChI=1S/C16H21ClN6O2/c1-4-18-15(24)11-5-10(8-22(11)3)20-16(25)13-12(17)14-19-6-9(2)7-23(14)21-13/h6-7,10-11H,4-5,8H2,1-3H3,(H,18,24)(H,20,25)/t10-,11-/m0/s1
• InChIKey: YJODZKHFTZFBBR-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-amido}-N-ethyl-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-amido}-N-ethyl-1-methylpyrrolidine-2-carboxamide
• 别名: 3-chloro-N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-methylpyrrolidin-3-yl}-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.301299
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.27840325
• LogD (pH = 7.4): 0.62062836
• Log P: 0.6609328
• 摩尔折射率: 105.1058 cm^3
• 极化性: 35.762115 Å^3
• 极化表面积: 91.63 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: 2
• Log P: -1.66
• LOG S: -1.75
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 4