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

• ChemBase编号: 670605
• 分子式: C19H23N9O
• 平均质量: 393.44562
• 单一同位素质量: 393.2025564
• SMILES: c1(nn2c(c1)CN(c1cc(n3nccc3)ncn1)CC2)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nn2c(c1)CN(CC2)c1ncnc(c1)n1cccn1
• InChI: InChI=1S/C19H23N9O/c1-24-5-7-25(8-6-24)19(29)16-11-15-13-26(9-10-27(15)23-16)17-12-18(21-14-20-17)28-4-2-3-22-28/h2-4,11-12,14H,5-10,13H2,1H3
• InChIKey: WLLJCWLBCPLYGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.62264305
• LogD (pH = 7.4): 0.78763515
• Log P: 0.8642846
• 摩尔折射率: 122.114 cm^3
• 极化性: 40.094196 Å^3
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.19
• LOG S: -3.09
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 3