2-[2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase编号: 826366
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCCn1c(=O)c2c(c(=O)[nH]1)cccc2
• Canonical SMILES: Cc1sc2c(c1C)c(NCCn1[nH]c(=O)c3c(c1=O)cccc3)ncn2
• InChI: InChI=1S/C18H17N5O2S/c1-10-11(2)26-17-14(10)15(20-9-21-17)19-7-8-23-18(25)13-6-4-3-5-12(13)16(24)22-23/h3-6,9H,7-8H2,1-2H3,(H,22,24)(H,19,20,21)
• InChIKey: ZSICXHFTFWMUIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC传统名: 2-[2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]-3H-phthalazine-1,4-dione
• 别名: 2-{2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl}-2,3-dihydrophthalazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 13.778585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6782262
• LogD (pH = 7.4): 2.6871417
• Log P: 2.6872566
• 摩尔折射率: 102.1623 cm^3
• 极化性: 36.96589 Å^3
• 极化表面积: 87.22 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: 1.89
• LOG S: -3.49
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4