2-{methyl[(4-methylphenyl)methyl]amino}-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethan-1-one

• ChemBase编号: 466638
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)CN(Cc2ccc(cc2)C)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CN(CC(=O)N1Cc2c(C1)cnc(n2)CC(C)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H28N4O/c1-15(2)9-20-22-10-18-12-25(13-19(18)23-20)21(26)14-24(4)11-17-7-5-16(3)6-8-17/h5-8,10,15H,9,11-14H2,1-4H3
• InChIKey: OBHSBAIEWFEINP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[(4-methylphenyl)methyl]amino}-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethan-1-one
• IUPAC传统名: 2-{methyl[(4-methylphenyl)methyl]amino}-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethanone
• 别名: 2-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-methyl-N-(4-methylbenzyl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2963952
• LogD (pH = 7.4): 2.9006152
• Log P: 3.20963
• 摩尔折射率: 105.0523 cm^3
• 极化性: 40.237507 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.25
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6