2-(4-chloro-2-methylphenoxy)-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one

• ChemBase编号: 376019
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: N1(C(=O)C(Oc2c(cc(cc2)Cl)C)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C(Oc1ccc(cc1C)Cl)C
• InChI: InChI=1S/C18H20ClN3O2/c1-4-17-20-8-13-9-22(10-15(13)21-17)18(23)12(3)24-16-6-5-14(19)7-11(16)2/h5-8,12H,4,9-10H2,1-3H3
• InChIKey: FBFJQIRSUAXAFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• 别名: 6-[2-(4-chloro-2-methylphenoxy)propanoyl]-2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 17.185781
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4419994
• LogD (pH = 7.4): 3.4420779
• Log P: 3.442079
• 摩尔折射率: 93.1219 cm^3
• 极化性: 35.74003 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.68
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4