diethyl({3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase编号: 864403
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCCC1c1ccccn1)CC
• InChI: InChI=1S/C21H26N6O/c1-3-25(4-2)14-16-12-23-20-17(13-24-27(20)15-16)21(28)26-11-7-9-19(26)18-8-5-6-10-22-18/h5-6,8,10,12-13,15,19H,3-4,7,9,11,14H2,1-2H3
• InChIKey: UVCRQLUNYTWIBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: diethyl({3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-ethyl-N-({3-[(2-pyridin-2-ylpyrrolidin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0268497
• LogD (pH = 7.4): 0.74765915
• Log P: 1.8120041
• 摩尔折射率: 119.9051 cm^3
• 极化性: 41.290054 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.9
• LOG S: -1.2
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 6