4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidine

• ChemBase编号: 398184
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CCC(C2CN(CC(C)(C)C)CC2)CC1
• Canonical SMILES: O=C(c1nn2c(c1)nccc2)N1CCC(CC1)C1CCN(C1)CC(C)(C)C
• InChI: InChI=1S/C21H31N5O/c1-21(2,3)15-24-10-5-17(14-24)16-6-11-25(12-7-16)20(27)18-13-19-22-8-4-9-26(19)23-18/h4,8-9,13,16-17H,5-7,10-12,14-15H2,1-3H3
• InChIKey: BRRXBMOAVZEUGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• IUPAC传统名: 4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• 别名: 2-({4-[1-(2,2-dimethylpropyl)-3-pyrrolidinyl]-1-piperidinyl}carbonyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7865362
• LogD (pH = 7.4): -0.33428743
• Log P: 2.7045813
• 摩尔折射率: 118.1028 cm^3
• 极化性: 41.079487 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.94
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4