(1R,2S)-2-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)cyclopentane-1-carboxamide

• ChemBase编号: 754149
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n12c(nc(cc1N[C@@H]1[C@H](C(=O)N)CCC1)c1ccccc1)c(c(n2)C)C
• Canonical SMILES: NC(=O)[C@@H]1CCC[C@@H]1Nc1cc(nc2n1nc(c2C)C)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-12-13(2)24-25-18(22-16-10-6-9-15(16)19(21)26)11-17(23-20(12)25)14-7-4-3-5-8-14/h3-5,7-8,11,15-16,22H,6,9-10H2,1-2H3,(H2,21,26)/t15-,16+/m1/s1
• InChIKey: NEJIYNOYFAVQDV-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-2-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)cyclopentane-1-carboxamide
• IUPAC传统名: (1R,2S)-2-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)cyclopentane-1-carboxamide
• 别名: (1R*,2S*)-2-[(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.08388
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.819047
• LogD (pH = 7.4): 2.8193169
• Log P: 2.8193202
• 摩尔折射率: 111.9389 cm^3
• 极化性: 39.528595 Å^3
• 极化表面积: 85.31 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: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.0
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 4