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

• ChemBase编号: 541346
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: n12c(nnc1CCN(CC2)CC(CCC=C(C)C)C)CNC(=O)c1ncccc1
• Canonical SMILES: CC(CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccn1)CCC=C(C)C
• InChI: InChI=1S/C22H32N6O/c1-17(2)7-6-8-18(3)16-27-12-10-20-25-26-21(28(20)14-13-27)15-24-22(29)19-9-4-5-11-23-19/h4-5,7,9,11,18H,6,8,10,12-16H2,1-3H3,(H,24,29)
• InChIKey: VINQNFIEJRRLGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.421075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9336538
• LogD (pH = 7.4): 0.748013
• Log P: 2.1422024
• 摩尔折射率: 117.6584 cm^3
• 极化性: 43.97466 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.85
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8