N-{[7-(5-ethylpyrimidin-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide

• ChemBase编号: 695239
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: n12c(nnc1CCN(c1ncc(cn1)CC)CC2)CNC(=O)C
• Canonical SMILES: CCc1cnc(nc1)N1CCc2n(CC1)c(nn2)CNC(=O)C
• InChI: InChI=1S/C15H21N7O/c1-3-12-8-17-15(18-9-12)21-5-4-13-19-20-14(10-16-11(2)23)22(13)7-6-21/h8-9H,3-7,10H2,1-2H3,(H,16,23)
• InChIKey: GCSQJNSIQHYMFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-ethylpyrimidin-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[7-(5-ethylpyrimidin-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide
• 别名: N-{[7-(5-ethylpyrimidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.99021
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.18135451
• LogD (pH = 7.4): -0.1798022
• Log P: -0.17978138
• 摩尔折射率: 88.721 cm^3
• 极化性: 32.07375 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -2.94
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4