N-cyclopropyl-3-(5-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanamide

• ChemBase编号: 529972
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1Cc2n(nc(c2)CCC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)C(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C19H21N7O2/c27-17(21-13-2-3-13)5-4-14-10-15-11-24(8-9-26(15)23-14)18(28)16-12-25-7-1-6-20-19(25)22-16/h1,6-7,10,12-13H,2-5,8-9,11H2,(H,21,27)
• InChIKey: GHGDLUWPCNJLTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(5-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanamide
• IUPAC传统名: N-cyclopropyl-3-(5-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanamide
• 别名: N-cyclopropyl-3-[5-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.071956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.76958185
• LogD (pH = 7.4): -0.76952285
• Log P: -0.7695221
• 摩尔折射率: 114.1288 cm^3
• 极化性: 38.038452 Å^3
• 极化表面积: 97.42 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: 1
• Log P: -2.21
• LOG S: -1.39
• 极化表面积: 97.42 Å^2
• 可自由旋转的化学键: 5