2-[(4-methoxyphenyl)methyl]-6-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 776669
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1n2c(cc1CN1Cc3c(nc(nc3)Cc3ccc(cc3)OC)C1)CNCC2
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H24N6O/c1-28-19-4-2-15(3-5-19)8-21-23-10-16-12-26(14-20(16)24-21)13-17-9-18-11-22-6-7-27(18)25-17/h2-5,9-10,22H,6-8,11-14H2,1H3
• InChIKey: HMUYZEVGGMQENE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenyl)methyl]-6-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-[(4-methoxyphenyl)methyl]-6-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-(4-methoxybenzyl)-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.65217113
• LogD (pH = 7.4): 1.0401531
• Log P: 1.4672402
• 摩尔折射率: 119.2572 cm^3
• 极化性: 41.364502 Å^3
• 极化表面积: 68.1 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: -0.61
• LOG S: -1.73
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5