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

• ChemBase编号: 475784
• 分子式: C22H32N6O3S
• 平均质量: 460.59288
• 单一同位素质量: 460.22565991
• SMILES: c1(n2c(nn1)CCN(C(=O)c1sc(cc1)C(=O)C)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)c1ccc(s1)C(=O)C)NC(=O)CN(C)C)C
• InChI: InChI=1S/C22H32N6O3S/c1-14(2)12-16(23-20(30)13-26(4)5)21-25-24-19-8-9-27(10-11-28(19)21)22(31)18-7-6-17(32-18)15(3)29/h6-7,14,16H,8-13H2,1-5H3,(H,23,30)
• InChIKey: WIAPDFKYIGSTGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(5-acetylthiophene-2-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-2-(dimethylamino)acetamide
• IUPAC传统名: N-{1-[7-(5-acetylthiophene-2-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-2-(dimethylamino)acetamide
• 别名: N~1~-(1-{7-[(5-acetyl-2-thienyl)carbonyl]-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: 12.259087
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3779745
• LogD (pH = 7.4): 0.2597249
• Log P: 0.6142427
• 摩尔折射率: 125.585 cm^3
• 极化性: 47.122517 Å^3
• 极化表面积: 100.43 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: 7
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.4
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 6