(2S,4S)-4-amino-N,N-diethyl-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 348467
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c12c(C(=O)N3[C@H](C(=O)N(CC)CC)C[C@@H](C3)N)c(nn1c(cc(n2)C)C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1c(C)nn2c1nc(C)cc2C)N)CC
• InChI: InChI=1S/C19H28N6O2/c1-6-23(7-2)18(26)15-9-14(20)10-24(15)19(27)16-13(5)22-25-12(4)8-11(3)21-17(16)25/h8,14-15H,6-7,9-10,20H2,1-5H3/t14-,15-/m0/s1
• InChIKey: KWSJIDVKYXNKCO-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N,N-diethyl-1-[(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 18.393856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.331242
• LogD (pH = 7.4): -2.1291242
• Log P: -0.3915502
• 摩尔折射率: 114.4372 cm^3
• 极化性: 39.12731 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: -1.67
• LOG S: -1.8
• 极化表面积: 96.83 Å^2
• 可自由旋转的化学键: 4