2-ethyl-5-{[2-(4-methylpiperazine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}pyrimidine

• ChemBase编号: 521631
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(nn2c(c1)CN(Cc1cnc(nc1)CC)CC2)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCc1ncc(cn1)CN1CCn2c(C1)cc(n2)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C19H27N7O/c1-3-18-20-11-15(12-21-18)13-24-6-9-26-16(14-24)10-17(22-26)19(27)25-7-4-23(2)5-8-25/h10-12H,3-9,13-14H2,1-2H3
• InChIKey: MQCKVZPWHCSEMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{[2-(4-methylpiperazine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{[2-(4-methylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}pyrimidine
• 别名: 5-[(2-ethylpyrimidin-5-yl)methyl]-2-[(4-methylpiperazin-1-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.88439226
• LogD (pH = 7.4): 0.2975948
• Log P: 0.3696444
• 摩尔折射率: 116.4907 cm^3
• 极化性: 39.484795 Å^3
• 极化表面积: 70.39 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: 6
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.35
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4