2-{[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 574175
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: N(c1nccs1)C(=O)C(NCC(N1Cc2c(CC1)cccc2)(C)C)C
• Canonical SMILES: O=C(C(NCC(N1CCc2c(C1)cccc2)(C)C)C)Nc1nccs1
• InChI: InChI=1S/C19H26N4OS/c1-14(17(24)22-18-20-9-11-25-18)21-13-19(2,3)23-10-8-15-6-4-5-7-16(15)12-23/h4-7,9,11,14,21H,8,10,12-13H2,1-3H3,(H,20,22,24)
• InChIKey: WUFASEIKYRUALP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 2-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• 别名: 2-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-methylpropyl]amino}-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.593832
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16341054
• LogD (pH = 7.4): 1.8930317
• Log P: 3.1113715
• 摩尔折射率: 103.2292 cm^3
• 极化性: 39.56176 Å^3
• 极化表面积: 57.26 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: 4
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.54
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6