2-methyl-6-[4-oxo-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 617731
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)C1=NN(C(=O)CC1)C)CC2
• Canonical SMILES: CN1N=C(CCC1=O)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C18H18N6O3/c1-23-15(25)3-2-13(22-23)18(27)24-9-6-12-14(10-24)20-16(21-17(12)26)11-4-7-19-8-5-11/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,20,21,26)
• InChIKey: AWKWQNKOPWCJBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[4-oxo-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-[4-oxo-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4,5-dihydropyridazin-3-one
• 别名: 7-[(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.994253
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.880372
• LogD (pH = 7.4): -0.8851626
• Log P: -0.87544435
• 摩尔折射率: 97.2649 cm^3
• 极化性: 36.093235 Å^3
• 极化表面积: 107.33 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: 6
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.9
• 极化表面积: 111.62 Å^2
• 可自由旋转的化学键: 2