1-(2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)azepan-2-one

• ChemBase编号: 755792
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)CN2C(=O)CCCCC2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)CN1CCCCCC1=O
• InChI: InChI=1S/C18H26N4O2/c1-18(2,3)17-19-9-13-10-22(11-14(13)20-17)16(24)12-21-8-6-4-5-7-15(21)23/h9H,4-8,10-12H2,1-3H3
• InChIKey: WFGQOEWGTPMRGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.367357
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7169574
• LogD (pH = 7.4): 1.7169931
• Log P: 1.7169936
• 摩尔折射率: 91.6929 cm^3
• 极化性: 35.211308 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.33
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3