N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 439062
• 分子式: C17H23N7OS
• 平均质量: 373.47582
• 单一同位素质量: 373.16847939
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1nc2n(c1)ccs2)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)c1cn2c(n1)scc2)C
• InChI: InChI=1S/C17H23N7OS/c1-11(2)9-12(15-22-21-14-3-4-18-5-6-24(14)15)19-16(25)13-10-23-7-8-26-17(23)20-13/h7-8,10-12,18H,3-6,9H2,1-2H3,(H,19,25)
• InChIKey: WNSBKMCVOGGTMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.197752
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3134465
• LogD (pH = 7.4): -0.82826436
• Log P: 0.7156888
• 摩尔折射率: 112.5957 cm^3
• 极化性: 37.61959 Å^3
• 极化表面积: 89.14 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: 2.16
• LOG S: -3.77
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 5