N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 333365
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1cnc2n(c1=O)cccc2)C
• InChI: InChI=1S/C20H24N6O2/c1-14(2)12-24-7-8-26-16(13-24)9-15(23-26)10-22-19(27)17-11-21-18-5-3-4-6-25(18)20(17)28/h3-6,9,11,14H,7-8,10,12-13H2,1-2H3,(H,22,27)
• InChIKey: QRYPJQBJMQWDRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.08037
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.797698
• LogD (pH = 7.4): -0.029404392
• Log P: 0.710024
• 摩尔折射率: 118.9115 cm^3
• 极化性: 40.132347 Å^3
• 极化表面积: 82.83 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: -0.09
• LOG S: -3.21
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 5