2-({4-[2-(ethylamino)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 440702
• 分子式: C17H16N8O
• 平均质量: 348.36194
• 单一同位素质量: 348.14470717
• SMILES: c1(nnn(c1)Cc1[nH]c(=O)c2c(n1)cccc2)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)c1nnn(c1)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H16N8O/c1-2-18-17-19-7-11(8-20-17)14-9-25(24-23-14)10-15-21-13-6-4-3-5-12(13)16(26)22-15/h3-9H,2,10H2,1H3,(H,18,19,20)(H,21,22,26)
• InChIKey: GZMNXLXHNTXPKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[2-(ethylamino)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-({4-[2-(ethylamino)pyrimidin-5-yl]-1,2,3-triazol-1-yl}methyl)-3H-quinazolin-4-one
• 别名: 2-({4-[2-(ethylamino)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}methyl)quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.560101
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1123929
• LogD (pH = 7.4): 1.1103164
• Log P: 1.112937
• 摩尔折射率: 110.4661 cm^3
• 极化性: 36.347137 Å^3
• 极化表面积: 109.98 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: 6
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.19
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 5