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

• ChemBase编号: 679935
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(c2n(ccn2)CC2CCC2)CCC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C18H25N5OS/c1-19-18-21-15(12-25-18)17(24)23-8-3-6-14(11-23)16-20-7-9-22(16)10-13-4-2-5-13/h7,9,12-14H,2-6,8,10-11H2,1H3,(H,19,21)
• InChIKey: LJGYIWDTMJLDST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.208166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6852909
• LogD (pH = 7.4): 2.3231523
• Log P: 2.3519359
• 摩尔折射率: 99.9107 cm^3
• 极化性: 37.24361 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.21
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5