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

• ChemBase编号: 758517
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c12c(=O)n(c(nc1CN(C2)Cc1sc(cc1)CN1CCCC1)C)C
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)n1C)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C18H24N4OS/c1-13-19-17-12-22(11-16(17)18(23)20(13)2)10-15-6-5-14(24-15)9-21-7-3-4-8-21/h5-6H,3-4,7-12H2,1-2H3
• InChIKey: VWJIKCUHXSBAAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4814816
• LogD (pH = 7.4): -0.32527357
• Log P: 1.328846
• 摩尔折射率: 98.5768 cm^3
• 极化性: 37.321747 Å^3
• 极化表面积: 39.15 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: 1.57
• LOG S: -3.05
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4