2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)acetamide

• ChemBase编号: 684960
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)Cc1n2c(nc1)c(ccc2)C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NCCc1nc2n(c1)nc(s2)C
• InChI: InChI=1S/C17H18N6OS/c1-11-4-3-7-22-14(9-19-16(11)22)8-15(24)18-6-5-13-10-23-17(20-13)25-12(2)21-23/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,18,24)
• InChIKey: MBJGIVGGGWOKRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)acetamide
• IUPAC传统名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)acetamide
• 别名: 2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.953943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42527935
• LogD (pH = 7.4): 1.1715801
• Log P: 1.2229276
• 摩尔折射率: 117.6632 cm^3
• 极化性: 35.785942 Å^3
• 极化表面积: 76.59 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.01
• 极化表面积: 76.59 Å^2
• 可自由旋转的化学键: 5