diethyl({3-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase编号: 829623
• 分子式: C21H29N7O
• 平均质量: 395.50126
• 单一同位素质量: 395.24335858
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCCC(C1)Cn1cncc1)CC
• InChI: InChI=1S/C21H29N7O/c1-3-25(4-2)13-18-10-23-20-19(11-24-28(20)15-18)21(29)27-8-5-6-17(14-27)12-26-9-7-22-16-26/h7,9-11,15-17H,3-6,8,12-14H2,1-2H3
• InChIKey: KWEFANOIDSNFLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({3-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: diethyl({3-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-ethyl-N-[(3-{[3-(1H-imidazol-1-ylmethyl)piperidin-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): -2.3339696
• LogD (pH = 7.4): -0.10933133
• Log P: 1.0232238
• 摩尔折射率: 124.777 cm^3
• 极化性: 42.694992 Å^3
• 极化表面积: 71.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.11
• LOG S: -2.44
• 极化表面积: 71.56 Å^2
• 可自由旋转的化学键: 7