6-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 525705
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c(=O)n(c(nc1CN(C2)Cc1cc(CN2CCCC2)c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C21H28N4O2/c1-15-22-19-14-25(13-18(19)21(26)23(15)2)11-16-6-7-20(27-3)17(10-16)12-24-8-4-5-9-24/h6-7,10H,4-5,8-9,11-14H2,1-3H3
• InChIKey: KFJXVGIOOXNMKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3602557
• LogD (pH = 7.4): -0.12192603
• Log P: 1.1258539
• 摩尔折射率: 108.366 cm^3
• 极化性: 41.18107 Å^3
• 极化表面积: 48.38 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: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.43
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5