2-(2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 760644
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)Cn1c(=O)cc(cn1)N1CCCC1)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C18H22N6O3/c1-12-20-15-10-23(9-14(15)18(27)21(12)2)17(26)11-24-16(25)7-13(8-19-24)22-5-3-4-6-22/h7-8H,3-6,9-11H2,1-2H3
• InChIKey: HJXWUFPJNQEOQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-(2-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2,3-dimethyl-6-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)acetyl]-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 15.506817
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.851797
• LogD (pH = 7.4): -1.851795
• Log P: -1.851795
• 摩尔折射率: 101.0114 cm^3
• 极化性: 36.789425 Å^3
• 极化表面积: 88.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.46
• LOG S: -2.82
• 极化表面积: 93.33 Å^2
• 可自由旋转的化学键: 3