2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 351866
• 分子式: C19H29N5OS
• 平均质量: 375.53146
• 单一同位素质量: 375.20928157
• SMILES: c1(ncc(s1)CN1CC(N(Cc2nc(ccc2)C)CC1)CCO)N(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C19H29N5OS/c1-15-5-4-6-16(21-15)12-24-9-8-23(13-17(24)7-10-25)14-18-11-20-19(26-18)22(2)3/h4-6,11,17,25H,7-10,12-14H2,1-3H3
• InChIKey: OJRQTKIFYWDILS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethanol
• 别名: 2-{4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.39327672
• LogD (pH = 7.4): 1.2207859
• Log P: 1.4945558
• 摩尔折射率: 106.8981 cm^3
• 极化性: 41.05247 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.02
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6