6-methoxy-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}hexan-1-one

• ChemBase编号: 456421
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(Cc2c(nc(nc2)c2ccccc2)C1)C(=O)CCCCCOC
• Canonical SMILES: COCCCCCC(=O)N1Cc2c(C1)cnc(n2)c1ccccc1
• InChI: InChI=1S/C19H23N3O2/c1-24-11-7-3-6-10-18(23)22-13-16-12-20-19(21-17(16)14-22)15-8-4-2-5-9-15/h2,4-5,8-9,12H,3,6-7,10-11,13-14H2,1H3
• InChIKey: HWXRRLCZSLWILV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}hexan-1-one
• IUPAC传统名: 6-methoxy-1-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}hexan-1-one
• 别名: 6-(6-methoxyhexanoyl)-2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6357894
• LogD (pH = 7.4): 2.6358066
• Log P: 2.6358068
• 摩尔折射率: 104.0895 cm^3
• 极化性: 36.553474 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.25
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7