2-(dimethylamino)-1-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one

• ChemBase编号: 558417
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)C(N(C)C)C)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)C(N(C)C)C
• InChI: InChI=1S/C19H24N4O2/c1-13(22(2)3)19(24)23-11-15-10-20-18(21-17(15)12-23)9-14-5-7-16(25-4)8-6-14/h5-8,10,13H,9,11-12H2,1-4H3
• InChIKey: YKNSOSQPOUNBIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• 别名: 1-[2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethyl-1-oxopropan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.54632694
• LogD (pH = 7.4): 1.1924237
• Log P: 1.7413713
• 摩尔折射率: 97.301 cm^3
• 极化性: 37.30086 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.52
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5