N-ethyl-5-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyrimidin-2-amine

• ChemBase编号: 759394
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(nn2c(c1)CN(C(=O)c1cnc(nc1)NCC)CC2)C(=O)N1CCCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C18H23N7O2/c1-2-19-18-20-10-13(11-21-18)16(26)24-7-8-25-14(12-24)9-15(22-25)17(27)23-5-3-4-6-23/h9-11H,2-8,12H2,1H3,(H,19,20,21)
• InChIKey: UXGWCJCVXMHVPD-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]pyrazine-5-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyrimidin-2-amine
• 别名: N-ethyl-5-{[2-(pyrrolidin-1-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]carbonyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.315851
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.15353808
• LogD (pH = 7.4): -0.15345155
• Log P: -0.15345044
• 摩尔折射率: 113.9478 cm^3
• 极化性: 36.952465 Å^3
• 极化表面积: 96.25 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: 1
• Log P: 0.04
• LOG S: -3.24
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 4