2-(dimethylamino)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 863223
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)C1(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCc1nc2n(c1)nc(s2)C)C
• InChI: InChI=1S/C18H21N5OS/c1-12-21-23-11-15(20-17(23)25-12)10-19-16(24)18(22(2)3)8-13-6-4-5-7-14(13)9-18/h4-7,11H,8-10H2,1-3H3,(H,19,24)
• InChIKey: GTWKQJNBFSAUNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-1,3-dihydroindene-2-carboxamide
• 别名: 2-(dimethylamino)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.113347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09159984
• LogD (pH = 7.4): 1.6353292
• Log P: 2.1642845
• 摩尔折射率: 119.261 cm^3
• 极化性: 37.352116 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.14
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 3