2,3-dimethyl-6-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 857120
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c12c(=O)n(c(nc1CN(C2)C1CCN(c2c3sccc3ncn2)CC1)C)C
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)n1C)C1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C19H22N6OS/c1-12-22-16-10-25(9-14(16)19(26)23(12)2)13-3-6-24(7-4-13)18-17-15(5-8-27-17)20-11-21-18/h5,8,11,13H,3-4,6-7,9-10H2,1-2H3
• InChIKey: NIBXFVCNSHSOBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2,3-dimethyl-6-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2,3-dimethyl-6-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.469187
• LogD (pH = 7.4): 0.30696365
• Log P: 1.0626065
• 摩尔折射率: 107.102 cm^3
• 极化性: 40.83042 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.35
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2