3-[(dimethylamino)methyl]-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-3-ol

• ChemBase编号: 511080
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c12c(cnn1cc(cn2)CN1CC(CC1)(CN(C)C)O)c1ccccc1
• Canonical SMILES: CN(CC1(O)CCN(C1)Cc1cnc2n(c1)ncc2c1ccccc1)C
• InChI: InChI=1S/C20H25N5O/c1-23(2)14-20(26)8-9-24(15-20)12-16-10-21-19-18(11-22-25(19)13-16)17-6-4-3-5-7-17/h3-7,10-11,13,26H,8-9,12,14-15H2,1-2H3
• InChIKey: XEPWRKBZMHTHPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.002643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9765615
• LogD (pH = 7.4): -0.63334817
• Log P: 1.4421078
• 摩尔折射率: 114.2201 cm^3
• 极化性: 41.037815 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -0.87
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 5