2,3-dimethyl-6-[4-(pyridin-3-yl)pyrimidin-2-yl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 640671
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: c12c(=O)n(c(nc1CN(c1nc(c3cnccc3)ccn1)C2)C)C
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)n1C)c1nccc(n1)c1cccnc1
• InChI: InChI=1S/C17H16N6O/c1-11-20-15-10-23(9-13(15)16(24)22(11)2)17-19-7-5-14(21-17)12-4-3-6-18-8-12/h3-8H,9-10H2,1-2H3
• InChIKey: VOOZUWUDXZEFFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-[4-(pyridin-3-yl)pyrimidin-2-yl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2,3-dimethyl-6-[4-(pyridin-3-yl)pyrimidin-2-yl]-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2,3-dimethyl-6-[4-(3-pyridinyl)-2-pyrimidinyl]-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): 0.65138
• LogD (pH = 7.4): 0.67336786
• Log P: 0.67365694
• 摩尔折射率: 90.9226 cm^3
• 极化性: 34.699657 Å^3
• 极化表面积: 74.58 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: 1.7
• LOG S: -2.88
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 2