N-{1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}pyridine-3-carboxamide

• ChemBase编号: 537936
• 分子式: C26H32N6O3
• 平均质量: 476.57068
• 单一同位素质量: 476.25358891
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(OCCO3)cc1)CC2)C(NC(=O)c1cnccc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCCO2)NC(=O)c1cccnc1)C
• InChI: InChI=1S/C26H32N6O3/c1-18(2)14-21(28-26(33)20-4-3-8-27-16-20)25-30-29-24-7-9-31(10-11-32(24)25)17-19-5-6-22-23(15-19)35-13-12-34-22/h3-6,8,15-16,18,21H,7,9-14,17H2,1-2H3,(H,28,33)
• InChIKey: VHRVSTXSPZCAPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}pyridine-3-carboxamide
• IUPAC传统名: N-{1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}pyridine-3-carboxamide
• 别名: N-{1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.786887
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.4109904
• LogD (pH = 7.4): 1.3342458
• Log P: 1.9128147
• 摩尔折射率: 134.2211 cm^3
• 极化性: 50.757797 Å^3
• 极化表面积: 94.4 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: 8
• 质子供体: 1
• Log P: 2.22
• LOG S: -4.64
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 6