[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine

• ChemBase编号: 839604
• 分子式: C22H27N5OS
• 平均质量: 409.54768
• 单一同位素质量: 409.19363151
• SMILES: c1(nc2n(c1CNCC1N(Cc3c(C1)cccc3)C)ccs2)C(=O)N1CCCC1
• Canonical SMILES: CN1Cc2ccccc2CC1CNCc1c(nc2n1ccs2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H27N5OS/c1-25-15-17-7-3-2-6-16(17)12-18(25)13-23-14-19-20(21(28)26-8-4-5-9-26)24-22-27(19)10-11-29-22/h2-3,6-7,10-11,18,23H,4-5,8-9,12-15H2,1H3
• InChIKey: PQERWPYMFSGXGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• IUPAC传统名: [(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• 别名: 1-(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)-N-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9790239
• LogD (pH = 7.4): 1.092573
• Log P: 2.204014
• 摩尔折射率: 128.2902 cm^3
• 极化性: 44.334595 Å^3
• 极化表面积: 52.88 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: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.58
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 5