N,4-dimethyl-5-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 529097
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(C(=O)N2CCC(N3Cc4c(CC3)cccc4)CC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C20H26N4OS/c1-14-18(26-20(21-2)22-14)19(25)23-11-8-17(9-12-23)24-10-7-15-5-3-4-6-16(15)13-24/h3-6,17H,7-13H2,1-2H3,(H,21,22)
• InChIKey: OYRKCCDGORAMMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-5-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: 5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-N,4-dimethyl-1,3-thiazol-2-amine
• 别名: 5-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-N,4-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• LogD (pH = 5.5): -0.9898778
• LogD (pH = 7.4): 0.6585021
• Log P: 2.1420364
• 摩尔折射率: 107.5542 cm^3
• 极化性: 40.002403 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.841667
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 1.6
• LOG S: -3.27
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1