(2S,4R)-4-amino-1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 791203
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c12n(ncc1CN1[C@H](C(=O)NCC)C[C@H](C1)N)c(cc(n2)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cnn2c1nc(C)cc2C)N
• InChI: InChI=1S/C16H24N6O/c1-4-18-16(23)14-6-13(17)9-21(14)8-12-7-19-22-11(3)5-10(2)20-15(12)22/h5,7,13-14H,4,6,8-9,17H2,1-3H3,(H,18,23)/t13-,14+/m1/s1
• InChIKey: ZMORWPUMQSIZCC-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-N-ethylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.250416
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.46706
• LogD (pH = 7.4): -2.3976088
• Log P: -0.46000007
• 摩尔折射率: 99.8713 cm^3
• 极化性: 34.180817 Å^3
• 极化表面积: 88.55 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: 0.89
• LOG S: -2.26
• 极化表面积: 88.55 Å^2
• 可自由旋转的化学键: 4