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

• ChemBase编号: 605670
• 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)C(C)(C)C)C1
• Canonical SMILES: CN(CC(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H28N4O/c1-15-6-8-16(9-7-15)11-24(5)14-19(26)25-12-17-10-22-20(21(2,3)4)23-18(17)13-25/h6-10H,11-14H2,1-5H3
• InChIKey: BHVXTDWKGNNHGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-{methyl[(4-methylphenyl)methyl]amino}ethan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-{methyl[(4-methylphenyl)methyl]amino}ethanone
• 别名: 2-(2-tert-butyl-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): 1.6948324
• LogD (pH = 7.4): 3.2990212
• Log P: 3.6080358
• 摩尔折射率: 104.9782 cm^3
• 极化性: 40.236824 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.09
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5