methyl 1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-2-carboxylate

• ChemBase编号: 772795
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCCCC1C(=O)OC)CC
• InChI: InChI=1S/C19H27N5O3/c1-4-22(5-2)12-14-10-20-17-15(11-21-24(17)13-14)18(25)23-9-7-6-8-16(23)19(26)27-3/h10-11,13,16H,4-9,12H2,1-3H3
• InChIKey: MGVXYACRCIHUOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-2-carboxylate
• 别名: methyl 1-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)piperidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5324141
• LogD (pH = 7.4): 0.22801493
• Log P: 1.2921776
• 摩尔折射率: 113.4263 cm^3
• 极化性: 38.921864 Å^3
• 极化表面积: 80.04 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: 6
• 质子供体: 0
• Log P: -0.88
• LOG S: -2.48
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7