[(2S,4R)-4-(dimethylamino)-1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}pyrrolidin-2-yl]methanol

• ChemBase编号: 631980
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1C[C@@H](C[C@H]1CO)N(C)C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)c1cc(C)n2c(n1)cc(n2)C)N(C)C
• InChI: InChI=1S/C16H23N5O2/c1-10-5-15-17-14(6-11(2)21(15)18-10)16(23)20-8-12(19(3)4)7-13(20)9-22/h5-6,12-13,22H,7-9H2,1-4H3/t12-,13+/m1/s1
• InChIKey: AOJPMUCTUROWCE-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-4-(dimethylamino)-1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-4-(dimethylamino)-1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}pyrrolidin-2-yl]methanol
• 别名: {(2S,4R)-4-(dimethylamino)-1-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]pyrrolidin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.090916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8706462
• LogD (pH = 7.4): -1.11908
• Log P: 0.0042583104
• 摩尔折射率: 98.5628 cm^3
• 极化性: 33.08975 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.92
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 3