N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 570611
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCn1c(=O)c2c(c(=O)[nH]1)cccc2
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)NCCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H18N4O4/c1-10-9-11(2)20-17(25)14(10)16(24)19-7-8-22-18(26)13-6-4-3-5-12(13)15(23)21-22/h3-6,9H,7-8H2,1-2H3,(H,19,24)(H,20,25)(H,21,23)
• InChIKey: GKDSGBQRUOPSLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[2-(1,4-dioxo-3,4-dihydro-2(1H)-phthalazinyl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.034061
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.36621234
• LogD (pH = 7.4): -0.36630043
• Log P: -0.3662111
• 摩尔折射率: 96.4821 cm^3
• 极化性: 34.964333 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.28
• LOG S: -2.0
• 极化表面积: 116.82 Å^2
• 可自由旋转的化学键: 4