2-(3-chlorophenoxy)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one

• ChemBase编号: 821974
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: N1(C(=O)C(Oc2cc(Cl)ccc2)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)C(Oc1cccc(c1)Cl)C)C
• InChI: InChI=1S/C19H22ClN3O2/c1-12(2)7-18-21-9-14-10-23(11-17(14)22-18)19(24)13(3)25-16-6-4-5-15(20)8-16/h4-6,8-9,12-13H,7,10-11H2,1-3H3
• InChIKey: GCCZQKOVMAFXSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenoxy)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one
• IUPAC传统名: 2-(3-chlorophenoxy)-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one
• 别名: 6-[2-(3-chlorophenoxy)propanoyl]-2-isobutyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 17.186222
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6703749
• LogD (pH = 7.4): 3.6704412
• Log P: 3.670442
• 摩尔折射率: 97.2303 cm^3
• 极化性: 37.659492 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.26
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5