{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amine

• ChemBase编号: 386481
• 分子式: C20H22N6O2S
• 平均质量: 410.49268
• 单一同位素质量: 410.15249497
• SMILES: c12n(nc(s1)C)cc(n2)CCNCc1c(nn(c1)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CNCCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C20H22N6O2S/c1-13-23-26-12-16(22-20(26)29-13)5-6-21-10-15-11-25(2)24-19(15)14-3-4-17-18(9-14)28-8-7-27-17/h3-4,9,11-12,21H,5-8,10H2,1-2H3
• InChIKey: KXYPJOMMTRUHNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amine
• 别名: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6681746
• LogD (pH = 7.4): 0.5416922
• Log P: 2.4811368
• 摩尔折射率: 142.7126 cm^3
• 极化性: 43.249405 Å^3
• 极化表面积: 78.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.91
• 极化表面积: 78.5 Å^2
• 可自由旋转的化学键: 6