2-(2-{4-[2-(dimethylamino)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}ethyl)-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase编号: 502877
• 分子式: C18H18N8O2
• 平均质量: 378.38792
• 单一同位素质量: 378.15527186
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCn1nnc(c1)c1cnc(nc1)N(C)C
• Canonical SMILES: CN(c1ncc(cn1)c1nnn(c1)CCn1[nH]c(=O)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C18H18N8O2/c1-24(2)18-19-9-12(10-20-18)15-11-25(23-21-15)7-8-26-17(28)14-6-4-3-5-13(14)16(27)22-26/h3-6,9-11H,7-8H2,1-2H3,(H,22,27)
• InChIKey: RCISETMFUDAEIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.776921
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0839294
• LogD (pH = 7.4): 1.0841389
• Log P: 1.0841417
• 摩尔折射率: 114.664 cm^3
• 极化性: 38.497383 Å^3
• 极化表面积: 109.14 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.28
• LOG S: -3.03
• 极化表面积: 114.59 Å^2
• 可自由旋转的化学键: 5