3-({[2-ethyl-7-(2-hydroxyacetyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 666048
• 分子式: C15H21N7O3
• 平均质量: 347.37234
• 单一同位素质量: 347.17058757
• SMILES: [nH]1c(=O)[nH]nc1CNc1c2c(nc(n1)CC)CCN(C(=O)CO)CC2
• Canonical SMILES: OCC(=O)N1CCc2c(CC1)nc(nc2NCc1n[nH]c(=O)[nH]1)CC
• InChI: InChI=1S/C15H21N7O3/c1-2-11-17-10-4-6-22(13(24)8-23)5-3-9(10)14(18-11)16-7-12-19-15(25)21-20-12/h23H,2-8H2,1H3,(H,16,17,18)(H2,19,20,21,25)
• InChIKey: XFQNVVLLTYOMNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-ethyl-7-(2-hydroxyacetyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-({[2-ethyl-7-(2-hydroxyacetyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}methyl)-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{[(2-ethyl-7-glycoloyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.415036
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.22790603
• LogD (pH = 7.4): 0.01540046
• Log P: 0.058999885
• 摩尔折射率: 91.0903 cm^3
• 极化性: 33.439194 Å^3
• 极化表面积: 131.84 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: 4
• Log P: -1.6
• LOG S: -1.68
• 极化表面积: 139.89 Å^2
• 可自由旋转的化学键: 5