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

• ChemBase编号: 604250
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1nc2c(cc1)cccc2)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)NC(=O)c1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C20H24N6O/c1-13(2)18(19-25-24-17-9-10-21-11-12-26(17)19)23-20(27)16-8-7-14-5-3-4-6-15(14)22-16/h3-8,13,18,21H,9-12H2,1-2H3,(H,23,27)
• InChIKey: RWLJFPBNQIQGGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.608024
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3423072
• LogD (pH = 7.4): 0.14295411
• Log P: 1.6867236
• 摩尔折射率: 104.3846 cm^3
• 极化性: 40.680088 Å^3
• 极化表面积: 84.73 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: 2
• Log P: 1.43
• LOG S: -3.08
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4