4-(1-{2-amino-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-1-oxopropan-2-yl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 529048
• 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)N)CN(C(=O)C(c1n[nH]c(=O)c3c1cccc3)C)CC2
• Canonical SMILES: Nc1nc2CN(CCc2c(=O)[nH]1)C(=O)C(c1n[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C18H18N6O3/c1-9(14-10-4-2-3-5-11(10)16(26)23-22-14)17(27)24-7-6-12-13(8-24)20-18(19)21-15(12)25/h2-5,9H,6-8H2,1H3,(H,23,26)(H3,19,20,21,25)
• InChIKey: IPHWEIZPAIJGTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{2-amino-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-1-oxopropan-2-yl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-(1-{2-amino-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}-1-oxopropan-2-yl)-2H-phthalazin-1-one
• 别名: 2-amino-7-[2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.076201
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.29113972
• LogD (pH = 7.4): -0.28724152
• Log P: -0.27904707
• 摩尔折射率: 98.406 cm^3
• 极化性: 36.068363 Å^3
• 极化表面积: 129.25 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: 3
• Log P: 0.5
• LOG S: -2.3
• 极化表面积: 137.83 Å^2
• 可自由旋转的化学键: 2