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

• ChemBase编号: 674063
• 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(c(c(c2)C)Cl)C)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C(Oc1cc(C)c(c(c1)C)Cl)C
• InChI: InChI=1S/C19H22ClN3O2/c1-5-17-21-8-14-9-23(10-16(14)22-17)19(24)13(4)25-15-6-11(2)18(20)12(3)7-15/h6-8,13H,5,9-10H2,1-4H3
• InChIKey: JVAADBZQDPCVSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.186247
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9418066
• LogD (pH = 7.4): 3.9418848
• Log P: 3.941886
• 摩尔折射率: 98.1631 cm^3
• 极化性: 37.499443 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: 2.75
• LOG S: -4.17
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4