ethyl 6-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase编号: 509093
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c12c(cnn1cc(cn2)CN1CCN(C2CCCC2)CCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1ncc(c2)CN1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H29N5O2/c1-2-27-20(26)18-13-22-25-15-16(12-21-19(18)25)14-23-8-5-9-24(11-10-23)17-6-3-4-7-17/h12-13,15,17H,2-11,14H2,1H3
• InChIKey: ANQVJHQTWUBCCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC传统名: ethyl 6-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• 别名: ethyl 6-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2634292
• LogD (pH = 7.4): -0.2352735
• Log P: 2.2164354
• 摩尔折射率: 116.4189 cm^3
• 极化性: 40.515587 Å^3
• 极化表面积: 62.97 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: 6
• 质子供体: 0
• Log P: 1.01
• LOG S: -1.76
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6