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

• ChemBase编号: 360185
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1C(c2occc2)CCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCCC1c1ccco1)CC
• InChI: InChI=1S/C20H25N5O2/c1-3-23(4-2)13-15-11-21-19-16(12-22-25(19)14-15)20(26)24-9-5-7-17(24)18-8-6-10-27-18/h6,8,10-12,14,17H,3-5,7,9,13H2,1-2H3
• InChIKey: IVLBOJNGYDXWMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.96832925
• LogD (pH = 7.4): 0.79209983
• Log P: 1.856262
• 摩尔折射率: 114.9 cm^3
• 极化性: 39.064148 Å^3
• 极化表面积: 66.88 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: -0.24
• LOG S: -2.98
• 极化表面积: 66.88 Å^2
• 可自由旋转的化学键: 6