N,4-dimethyl-5-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine-1-carbonyl}-1,3-thiazol-2-amine

• ChemBase编号: 524825
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(C(=O)N2C(CCc3n(ccn3)C)CCCC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCCCC1CCc1nccn1C)C
• InChI: InChI=1S/C17H25N5OS/c1-12-15(24-17(18-2)20-12)16(23)22-10-5-4-6-13(22)7-8-14-19-9-11-21(14)3/h9,11,13H,4-8,10H2,1-3H3,(H,18,20)
• InChIKey: JVUCYPIVASWLIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-5-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine-1-carbonyl}-1,3-thiazol-2-amine
• IUPAC传统名: N,4-dimethyl-5-{2-[2-(1-methylimidazol-2-yl)ethyl]piperidine-1-carbonyl}-1,3-thiazol-2-amine
• 别名: N,4-dimethyl-5-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-piperidinyl}carbonyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Log P: 1.6895216
• 摩尔折射率: 97.2386 cm^3
• 极化性: 36.051456 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.838128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95588106
• LogD (pH = 7.4): 1.650987

Provided by Chembridge

• Log P: 0.16
• LOG S: -3.18
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1