2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide

• ChemBase编号: 628416
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H23N5O2/c1-13-16-8-5-6-10-18(16)24-19(23-13)11-22-20(27)12-26-21(28)17-9-4-3-7-15(17)14(2)25-26/h3-4,7,9H,5-6,8,10-12H2,1-2H3,(H,22,27)
• InChIKey: SYDMUYWGMZPBLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide
• 别名: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.544879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8447093
• LogD (pH = 7.4): 1.8448416
• Log P: 1.8448461
• 摩尔折射率: 106.134 cm^3
• 极化性: 39.62651 Å^3
• 极化表面积: 87.55 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.38
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 4