2-(dimethylamino)-N-{1-[7-(2,5-dimethylfuran-3-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}acetamide

• ChemBase编号: 594760
• 分子式: C22H34N6O3
• 平均质量: 430.54376
• 单一同位素质量: 430.26923898
• SMILES: c1(C(=O)N2CCc3n(c(nn3)C(NC(=O)CN(C)C)CC(C)C)CC2)c(oc(c1)C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)c1cc(oc1C)C)NC(=O)CN(C)C)C
• InChI: InChI=1S/C22H34N6O3/c1-14(2)11-18(23-20(29)13-26(5)6)21-25-24-19-7-8-27(9-10-28(19)21)22(30)17-12-15(3)31-16(17)4/h12,14,18H,7-11,13H2,1-6H3,(H,23,29)
• InChIKey: OMPICKJKYJEFHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{1-[7-(2,5-dimethylfuran-3-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{1-[7-(2,5-dimethylfuran-3-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}acetamide
• 别名: N~1~-{1-[7-(2,5-dimethyl-3-furoyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 12.30256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4415748
• LogD (pH = 7.4): 0.19612649
• Log P: 0.55064255
• 摩尔折射率: 121.321 cm^3
• 极化性: 45.07567 Å^3
• 极化表面积: 96.5 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: 0.37
• LOG S: -3.88
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 5