3-[(dimethylamino)methyl]-1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 459940
• 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)N1CC(CC1)(CN(C)C)O)C
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1cc(C)n2c(n1)cc(n2)C)C
• InChI: InChI=1S/C16H23N5O2/c1-11-7-14-17-13(8-12(2)21(14)18-11)15(22)20-6-5-16(23,10-20)9-19(3)4/h7-8,23H,5-6,9-10H2,1-4H3
• InChIKey: VLVPEGVPWPYRIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.982636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3279445
• LogD (pH = 7.4): -1.7298461
• Log P: -0.13174005
• 摩尔折射率: 98.7822 cm^3
• 极化性: 33.089764 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: -1.18
• LOG S: -1.82
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 3