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

• ChemBase编号: 652028
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1ncc(nc1)O)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)NC(=O)c1cnc(cn1)O)C
• InChI: InChI=1S/C15H21N7O2/c1-9(2)13(19-15(24)10-7-18-12(23)8-17-10)14-21-20-11-3-4-16-5-6-22(11)14/h7-9,13,16H,3-6H2,1-2H3,(H,18,23)(H,19,24)
• InChIKey: XSLKSDVZGAXKDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.769544
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.6395755
• LogD (pH = 7.4): -2.149115
• Log P: -0.9527333
• 摩尔折射率: 88.4439 cm^3
• 极化性: 32.967037 Å^3
• 极化表面积: 117.85 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: 7
• 质子供体: 3
• Log P: -0.65
• LOG S: -2.37
• 极化表面积: 117.85 Å^2
• 可自由旋转的化学键: 4