N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 662925
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NC[C@H]1N(CCC1)CC
• Canonical SMILES: CCN1CCC[C@H]1CNC(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C15H21N5O/c1-3-19-8-4-5-12(19)9-17-15(21)13-10-16-14-6-7-18-20(14)11(13)2/h6-7,10,12H,3-5,8-9H2,1-2H3,(H,17,21)/t12-/m0/s1
• InChIKey: MJAVOZDNDNHPFK-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.694567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.095315
• LogD (pH = 7.4): -0.34158394
• Log P: 0.7678673
• 摩尔折射率: 92.8773 cm^3
• 极化性: 30.684233 Å^3
• 极化表面积: 62.53 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: 1
• Log P: 2.06
• LOG S: -3.05
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4