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

• ChemBase编号: 763228
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(C(=O)C(c2ccc(cc2)C)N(C)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C19H24N4O/c1-5-17-20-10-15-11-23(12-16(15)21-17)19(24)18(22(3)4)14-8-6-13(2)7-9-14/h6-10,18H,5,11-12H2,1-4H3
• InChIKey: LSCLUBHYTHGOCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7429338
• LogD (pH = 7.4): 2.3471615
• Log P: 2.6561718
• 摩尔折射率: 95.648 cm^3
• 极化性: 36.549026 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.29
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4