ethyl 2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carboxylate

• ChemBase编号: 502232
• 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)CC(C)C)C1
• Canonical SMILES: CCOC(=O)c1cccnc1N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C18H22N4O2/c1-4-24-18(23)14-6-5-7-19-17(14)22-10-13-9-20-16(8-12(2)3)21-15(13)11-22/h5-7,9,12H,4,8,10-11H2,1-3H3
• InChIKey: LCOONPLVROGRQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carboxylate
• 别名: ethyl 2-(2-isobutyl-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): 3.5150895
• LogD (pH = 7.4): 3.5738618
• Log P: 3.5746675
• 摩尔折射率: 93.1273 cm^3
• 极化性: 34.881344 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.23
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6