4-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 746126
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1c(nc(c(c1NCc1n[nH]c(=O)c2c1cccc2)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCc1n[nH]c(=O)c2c1cccc2)N(C)C
• InChI: InChI=1S/C17H20N6O/c1-10-11(2)19-17(23(3)4)20-15(10)18-9-14-12-7-5-6-8-13(12)16(24)22-21-14/h5-8H,9H2,1-4H3,(H,22,24)(H,18,19,20)
• InChIKey: ZVXUCYNMGOSNPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)-2H-phthalazin-1-one
• 别名: 4-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.035117
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.39652285
• LogD (pH = 7.4): 1.7160757
• Log P: 2.0849557
• 摩尔折射率: 96.6741 cm^3
• 极化性: 34.130985 Å^3
• 极化表面积: 82.51 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: 2
• Log P: 2.4
• LOG S: -3.62
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4