3-(3-{[({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amino]methyl}-1H-indol-1-yl)propanamide

• ChemBase编号: 778407
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c12n(nc(s1)C)cc(n2)CNCc1cn(c2c1cccc2)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C18H20N6OS/c1-12-22-24-11-14(21-18(24)26-12)9-20-8-13-10-23(7-6-17(19)25)16-5-3-2-4-15(13)16/h2-5,10-11,20H,6-9H2,1H3,(H2,19,25)
• InChIKey: FUFQSPANIKTCMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amino]methyl}-1H-indol-1-yl)propanamide
• IUPAC传统名: 3-(3-{[({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amino]methyl}indol-1-yl)propanamide
• 别名: 3-[3-({[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.457205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.93711007
• LogD (pH = 7.4): 0.79607946
• Log P: 1.5005473
• 摩尔折射率: 121.9776 cm^3
• 极化性: 39.584507 Å^3
• 极化表面积: 90.24 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: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -3.94
• 极化表面积: 90.24 Å^2
• 可自由旋转的化学键: 7