2-(dimethyl-1,3-thiazol-4-yl)-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)acetamide

• ChemBase编号: 399052
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)Cc1nc(sc1C)C)C(C)C
• Canonical SMILES: O=C(Cc1nc(sc1C)C)NC(c1nnc2n1CCNCC2)C(C)C
• InChI: InChI=1S/C17H26N6OS/c1-10(2)16(17-22-21-14-5-6-18-7-8-23(14)17)20-15(24)9-13-11(3)25-12(4)19-13/h10,16,18H,5-9H2,1-4H3,(H,20,24)
• InChIKey: RQGJRUQJYLBTPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-4-yl)-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-4-yl)-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)acetamide
• 别名: 2-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.66252
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0972304
• LogD (pH = 7.4): -0.6068917
• Log P: 0.9369527
• 摩尔折射率: 99.2201 cm^3
• 极化性: 37.45404 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.38
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5