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

• ChemBase编号: 535869
• 分子式: C26H30N6O2
• 平均质量: 458.5554
• 单一同位素质量: 458.24302423
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(nccc3)cc1)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)cccn2)NC(=O)c1ccco1)C
• InChI: InChI=1S/C26H30N6O2/c1-18(2)15-22(28-26(33)23-6-4-14-34-23)25-30-29-24-9-11-31(12-13-32(24)25)17-19-7-8-21-20(16-19)5-3-10-27-21/h3-8,10,14,16,18,22H,9,11-13,15,17H2,1-2H3,(H,28,33)
• InChIKey: FXDKJOPHHCKALJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.983333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41530606
• LogD (pH = 7.4): 2.2003999
• Log P: 2.8352559
• 摩尔折射率: 131.7328 cm^3
• 极化性: 50.816406 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.11
• LOG S: -5.17
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6