[(5-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]dimethylamine

• ChemBase编号: 491711
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n12c(cc(n1)CN(C)C)CN(Cc1cnc(c3c(OC)cccc3)nc1)CC2
• Canonical SMILES: COc1ccccc1c1ncc(cn1)CN1CCn2c(C1)cc(n2)CN(C)C
• InChI: InChI=1S/C21H26N6O/c1-25(2)14-17-10-18-15-26(8-9-27(18)24-17)13-16-11-22-21(23-12-16)19-6-4-5-7-20(19)28-3/h4-7,10-12H,8-9,13-15H2,1-3H3
• InChIKey: MTGNEUIJFRVXQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]dimethylamine
• 别名: 1-(5-{[2-(2-methoxyphenyl)-5-pyrimidinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0518568
• LogD (pH = 7.4): 1.6704687
• Log P: 1.99572
• 摩尔折射率: 132.5843 cm^3
• 极化性: 42.87004 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.8
• LOG S: -1.64
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6