4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 564818
• 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)C(C)(C)C)C1
• Canonical SMILES: Cc1nc2c([nH]1)cccc2C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H21N5O/c1-11-21-14-7-5-6-13(16(14)22-11)17(25)24-9-12-8-20-18(19(2,3)4)23-15(12)10-24/h5-8H,9-10H2,1-4H3,(H,21,22)
• InChIKey: TZPLXNFBLDJXPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methyl-1H-1,3-benzodiazole
• 别名: 2-tert-butyl-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): 2.5622005
• LogD (pH = 7.4): 2.7529845
• Log P: 2.7561414
• 摩尔折射率: 95.9171 cm^3
• 极化性: 37.285862 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.08
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2