methyl 3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]benzoate

• ChemBase编号: 379639
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C19H21N3O3/c1-12(2)7-17-20-9-15-10-22(11-16(15)21-17)18(23)13-5-4-6-14(8-13)19(24)25-3/h4-6,8-9,12H,7,10-11H2,1-3H3
• InChIKey: MIQCTROKQMFREZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]benzoate
• IUPAC传统名: methyl 3-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]benzoate
• 别名: methyl 3-[(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8786502
• LogD (pH = 7.4): 2.8787167
• Log P: 2.8787174
• 摩尔折射率: 94.6653 cm^3
• 极化性: 35.634666 Å^3
• 极化表面积: 72.39 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: 1.22
• LOG S: -2.72
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 5