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]-2-methylpropyl}pyridine-2-carboxamide

• ChemBase编号: 433282
• 分子式: C25H30N6O3
• 平均质量: 462.5441
• 单一同位素质量: 462.23793885
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(OCCO3)cc1)CC2)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCCO2)NC(=O)c1ccccn1)C
• InChI: InChI=1S/C25H30N6O3/c1-17(2)23(27-25(32)19-5-3-4-9-26-19)24-29-28-22-8-10-30(11-12-31(22)24)16-18-6-7-20-21(15-18)34-14-13-33-20/h3-7,9,15,17,23H,8,10-14,16H2,1-2H3,(H,27,32)
• InChIKey: CQKLRDWQBZAUOQ-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]-2-methylpropyl}pyridine-2-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]-2-methylpropyl}pyridine-2-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]-2-methylpropyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.256281
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.386697
• LogD (pH = 7.4): 1.3535548
• Log P: 1.9320501
• 摩尔折射率: 129.1711 cm^3
• 极化性: 48.924866 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.04
• LOG S: -4.41
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5