4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine

• ChemBase编号: 606566
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C19H24N6O2/c1-14-16(25-8-3-6-21-19(25)22-14)18(26)24-9-4-15(5-10-24)17-20-7-11-23(17)12-13-27-2/h3,6-8,11,15H,4-5,9-10,12-13H2,1-2H3
• InChIKey: SQFRJNJHXSTIKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine
• IUPAC传统名: 4-[1-(2-methoxyethyl)imidazol-2-yl]-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine
• 别名: 3-({4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-2-methylimidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.064834
• LogD (pH = 7.4): -0.4218443
• Log P: -0.39234394
• 摩尔折射率: 103.2623 cm^3
• 极化性: 38.072155 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.07
• LOG S: -3.14
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5