5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-6-methylimidazo[2,1-b][1,3]thiazole

• ChemBase编号: 389985
• 分子式: C14H17N5S
• 平均质量: 287.38328
• 单一同位素质量: 287.12046657
• SMILES: c12n(c(c(n1)C)CN1Cc3n(cnc3)CCC1)ccs2
• Canonical SMILES: Cc1nc2n(c1CN1CCCn3c(C1)cnc3)ccs2
• InChI: InChI=1S/C14H17N5S/c1-11-13(19-5-6-20-14(19)16-11)9-17-3-2-4-18-10-15-7-12(18)8-17/h5-7,10H,2-4,8-9H2,1H3
• InChIKey: WSEGMHRQSBEHKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-6-methylimidazo[2,1-b][1,3]thiazole
• IUPAC传统名: 5-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-6-methylimidazo[2,1-b][1,3]thiazole
• 别名: 8-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5220635
• LogD (pH = 7.4): 0.21319516
• Log P: 0.42413387
• 摩尔折射率: 91.7621 cm^3
• 极化性: 30.07447 Å^3
• 极化表面积: 38.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -1.73
• 极化表面积: 38.36 Å^2
• 可自由旋转的化学键: 2