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

• ChemBase编号: 406055
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc2c(n1C)ccc(C(=O)OC)c2)N1Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc(n2C)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C20H23N5O2/c1-20(2,3)18-21-9-13-10-25(11-15(13)22-18)19-23-14-8-12(17(26)27-5)6-7-16(14)24(19)4/h6-9H,10-11H2,1-5H3
• InChIKey: VYPNSKVWXKCGRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1-methyl-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1-methyl-1,3-benzodiazole-5-carboxylate
• 别名: methyl 2-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-1-methyl-1H-benzimidazole-5-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4139977
• LogD (pH = 7.4): 4.4796605
• Log P: 4.4805703
• 摩尔折射率: 103.4285 cm^3
• 极化性: 40.001266 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.02
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4