methyl 1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-4-carboxylate

• ChemBase编号: 451021
• 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)N1CCC(C(=O)OC)CC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCC(CC1)C(=O)OC)CC
• InChI: InChI=1S/C19H27N5O3/c1-4-22(5-2)12-14-10-20-17-16(11-21-24(17)13-14)18(25)23-8-6-15(7-9-23)19(26)27-3/h10-11,13,15H,4-9,12H2,1-3H3
• InChIKey: POSQRMIXQFYFAR-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-4-carboxylate
• IUPAC传统名: methyl 1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-4-carboxylate
• 别名: methyl 1-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)piperidine-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9996216
• LogD (pH = 7.4): -0.23919454
• Log P: 0.8249824
• 摩尔折射率: 113.8363 cm^3
• 极化性: 38.92187 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: -0.96
• LOG S: -2.41
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7