2-methyl-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1H-1,3-benzodiazole

• ChemBase编号: 426088
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: N1(C(=O)c2c3nc([nH]c3ccc2)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1cccc2c1nc([nH]2)C)C
• InChI: InChI=1S/C19H21N5O/c1-11(2)7-17-20-8-13-9-24(10-16(13)23-17)19(25)14-5-4-6-15-18(14)22-12(3)21-15/h4-6,8,11H,7,9-10H2,1-3H3,(H,21,22)
• InChIKey: PLCPHONVFUTKNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1H-1,3-benzodiazole
• 别名: 2-isobutyl-6-[(2-methyl-1H-benzimidazol-4-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 11.499202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1637635
• LogD (pH = 7.4): 2.3545785
• Log P: 2.3577356
• 摩尔折射率: 95.9912 cm^3
• 极化性: 37.286537 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.23
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3