1-[(5-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}furan-2-yl)methyl]-4-methylpiperidine

• ChemBase编号: 794984
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)c2oc(cc2)CN2CCC(CC2)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1ccc(o1)CN1CCC(CC1)C
• InChI: InChI=1S/C20H26N4O2/c1-3-19-21-10-15-11-24(13-17(15)22-19)20(25)18-5-4-16(26-18)12-23-8-6-14(2)7-9-23/h4-5,10,14H,3,6-9,11-13H2,1-2H3
• InChIKey: DFGHJMAENKPDPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}furan-2-yl)methyl]-4-methylpiperidine
• IUPAC传统名: 1-[(5-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}furan-2-yl)methyl]-4-methylpiperidine
• 别名: 2-ethyl-6-{5-[(4-methylpiperidin-1-yl)methyl]-2-furoyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.37318707
• LogD (pH = 7.4): 1.395539
• Log P: 2.061526
• 摩尔折射率: 100.9921 cm^3
• 极化性: 38.0834 Å^3
• 极化表面积: 62.47 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: 1.09
• LOG S: -2.71
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4