N-ethyl-5-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 672086
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(nn2c(c1)CN(Cc1cnc(nc1)NCC)CC2)C(=O)N1CCCC1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C18H25N7O/c1-2-19-18-20-10-14(11-21-18)12-23-7-8-25-15(13-23)9-16(22-25)17(26)24-5-3-4-6-24/h9-11H,2-8,12-13H2,1H3,(H,19,20,21)
• InChIKey: HTAJIKZBJPMVHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}pyrimidin-2-amine
• 别名: N-ethyl-5-{[2-(pyrrolidin-1-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.00699
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4053488
• LogD (pH = 7.4): 0.48877952
• Log P: 0.4899539
• 摩尔折射率: 113.6187 cm^3
• 极化性: 37.34405 Å^3
• 极化表面积: 79.18 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: 0.51
• LOG S: -2.23
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5