N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 549339
• 分子式: C14H21N9OS
• 平均质量: 363.44124
• 单一同位素质量: 363.15897734
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NC(c1nc2n(c1)ncs2)C
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NC(c1cn2c(n1)scn2)C
• InChI: InChI=1S/C14H21N9OS/c1-9(2)21(4)6-12-18-19-20-22(12)7-13(24)16-10(3)11-5-23-14(17-11)25-8-15-23/h5,8-10H,6-7H2,1-4H3,(H,16,24)
• InChIKey: JESDBOSLBZATCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.389358
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8359369
• LogD (pH = 7.4): 0.16616964
• Log P: 0.21953529
• 摩尔折射率: 127.5106 cm^3
• 极化性: 35.192944 Å^3
• 极化表面积: 106.13 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: 7
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.67
• 极化表面积: 106.13 Å^2
• 可自由旋转的化学键: 7