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

• ChemBase编号: 818966
• 分子式: C21H32N6O2S
• 平均质量: 432.58278
• 单一同位素质量: 432.23074529
• SMILES: c1(n2c(nn1)CCN(C(=O)c1sc(cc1)C)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)c1ccc(s1)C)NC(=O)CN(C)C)C
• InChI: InChI=1S/C21H32N6O2S/c1-14(2)12-16(22-19(28)13-25(4)5)20-24-23-18-8-9-26(10-11-27(18)20)21(29)17-7-6-15(3)30-17/h6-7,14,16H,8-13H2,1-5H3,(H,22,28)
• InChIKey: IXYWYPXOONETGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.499525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42220122
• LogD (pH = 7.4): 1.2155064
• Log P: 1.5700165
• 摩尔折射率: 120.4544 cm^3
• 极化性: 45.10367 Å^3
• 极化表面积: 83.36 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: 6
• 质子供体: 1
• Log P: 0.7
• LOG S: -4.08
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5