N-[2-(dimethylamino)ethyl]-3-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 692476
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1nn(C)c(=O)c2c1cccc2)Cc1ccc(s1)C)C
• InChI: InChI=1S/C20H24N4O2S/c1-14-9-10-15(27-14)13-24(12-11-22(2)3)20(26)18-16-7-5-6-8-17(16)19(25)23(4)21-18/h5-10H,11-13H2,1-4H3
• InChIKey: XZCOFKDZHUKUNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxophthalazine-1-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-3-methyl-N-[(5-methyl-2-thienyl)methyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.106744066
• LogD (pH = 7.4): 1.8622146
• Log P: 2.9605737
• 摩尔折射率: 108.8814 cm^3
• 极化性: 40.624027 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.86
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6