7-(2-{[(furan-3-ylmethyl)(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

• ChemBase编号: 474282
• 分子式: C18H21N9O
• 平均质量: 379.41904
• 单一同位素质量: 379.18690634
• SMILES: n1c(cc2n(c1N)cnn2)N1Cc2n(nc(c2)CN(Cc2cocc2)C)CC1
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)c1nc(N)n2c(c1)nnc2)Cc1cocc1
• InChI: InChI=1S/C18H21N9O/c1-24(8-13-2-5-28-11-13)9-14-6-15-10-25(3-4-27(15)23-14)16-7-17-22-20-12-26(17)18(19)21-16/h2,5-7,11-12H,3-4,8-10H2,1H3,(H2,19,21)
• InChIKey: RTJKOSNJQDVUFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-{[(furan-3-ylmethyl)(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• IUPAC传统名: 7-(2-{[(furan-3-ylmethyl)(methyl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• 别名: 7-[2-{[(3-furylmethyl)(methyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl][1,2,4]triazolo[4,3-c]pyrimidin-5-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0965657
• LogD (pH = 7.4): -0.17617235
• Log P: -0.053034283
• 摩尔折射率: 119.8354 cm^3
• 极化性: 38.46232 Å^3
• 极化表面积: 106.54 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: 6
• 质子供体: 1
• Log P: -1.08
• LOG S: -1.35
• 极化表面积: 106.54 Å^2
• 可自由旋转的化学键: 5