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

• ChemBase编号: 580419
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCC(C2CN(CC(C)(C)C)CC2)CC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)N1CCC(CC1)C1CCN(C1)CC(C)(C)C
• InChI: InChI=1S/C22H33N5O/c1-16-19(27-10-5-9-23-21(27)24-16)20(28)26-12-7-17(8-13-26)18-6-11-25(14-18)15-22(2,3)4/h5,9-10,17-18H,6-8,11-15H2,1-4H3
• InChIKey: JUVCLQIXROZHFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9667684
• LogD (pH = 7.4): -1.5144452
• Log P: 1.5244244
• 摩尔折射率: 113.9598 cm^3
• 极化性: 42.863293 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: 5
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.91
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4