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

• ChemBase编号: 327617
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CC2CN(C(C)C)CCO2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CC(N1CCOC(C1)CC(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C19H30N4O2/c1-13(2)22-6-7-25-15(11-22)8-17(24)23-10-14-9-20-18(19(3,4)5)21-16(14)12-23/h9,13,15H,6-8,10-12H2,1-5H3
• InChIKey: SUDPRSXUYYCUDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-[4-(propan-2-yl)morpholin-2-yl]ethan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(4-isopropylmorpholin-2-yl)ethanone
• 别名: 2-tert-butyl-6-[(4-isopropylmorpholin-2-yl)acetyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.14065364
• LogD (pH = 7.4): 1.7667986
• Log P: 2.1015658
• 摩尔折射率: 97.9359 cm^3
• 极化性: 38.050434 Å^3
• 极化表面积: 58.56 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: 0.6
• LOG S: -2.24
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4