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

• ChemBase编号: 795095
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(c2c(C(=O)OCC)cccn2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CCOC(=O)c1cccnc1N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H22N4O2/c1-5-24-16(23)13-7-6-8-19-15(13)22-10-12-9-20-17(18(2,3)4)21-14(12)11-22/h6-9H,5,10-11H2,1-4H3
• InChIKey: IEKQQHZKHUBPIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9135268
• LogD (pH = 7.4): 3.9722679
• Log P: 3.973073
• 摩尔折射率: 93.0532 cm^3
• 极化性: 34.880684 Å^3
• 极化表面积: 68.21 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: 1.75
• LOG S: -3.08
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5