2-{2-[(6-methoxypyrimidin-4-yl)amino]ethyl}-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase编号: 857640
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCNc1ncnc(c1)OC
• Canonical SMILES: COc1ncnc(c1)NCCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C15H15N5O3/c1-23-13-8-12(17-9-18-13)16-6-7-20-15(22)11-5-3-2-4-10(11)14(21)19-20/h2-5,8-9H,6-7H2,1H3,(H,19,21)(H,16,17,18)
• InChIKey: LDYWSDDJUKASKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(6-methoxypyrimidin-4-yl)amino]ethyl}-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC传统名: 2-{2-[(6-methoxypyrimidin-4-yl)amino]ethyl}-3H-phthalazine-1,4-dione
• 别名: 2-{2-[(6-methoxypyrimidin-4-yl)amino]ethyl}-2,3-dihydrophthalazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 13.778588
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.62883914
• LogD (pH = 7.4): 0.71997565
• Log P: 0.72127384
• 摩尔折射率: 85.5488 cm^3
• 极化性: 30.494047 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.14
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 5