2-(ethylamino)-N,4-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 516550
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(C(=O)N(CC2N(Cc3c(C2)cccc3)C)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N(CC1Cc2ccccc2CN1C)C)C
• InChI: InChI=1S/C19H26N4OS/c1-5-20-19-21-13(2)17(25-19)18(24)23(4)12-16-10-14-8-6-7-9-15(14)11-22(16)3/h6-9,16H,5,10-12H2,1-4H3,(H,20,21)
• InChIKey: HRKMOWDBUJSAHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N,4-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N,4-dimethyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 2-(ethylamino)-N,4-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.344911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78170836
• LogD (pH = 7.4): 2.3099651
• Log P: 2.5504498
• 摩尔折射率: 104.541 cm^3
• 极化性: 38.963505 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.25
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5