[(2S,4R)-1-methyl-4-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)pyrrolidin-2-yl]methanol

• ChemBase编号: 373074
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)Nc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-22-11-14(9-15(22)12-24)20-18-10-16(13-5-3-2-4-6-13)21-17-7-8-19-23(17)18/h2-8,10,14-15,20,24H,9,11-12H2,1H3/t14-,15+/m1/s1
• InChIKey: JQMIOHWKYCZPCF-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.110328
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.299044
• LogD (pH = 7.4): 0.45047018
• Log P: 1.5846289
• 摩尔折射率: 104.5331 cm^3
• 极化性: 36.94983 Å^3
• 极化表面积: 65.69 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: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -2.44
• 极化表面积: 65.69 Å^2
• 可自由旋转的化学键: 4