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

• ChemBase编号: 364997
• 分子式: C17H20N6OS2
• 平均质量: 388.5103
• 单一同位素质量: 388.11400129
• SMILES: c1(C(=O)N2CC(c3n(Cc4ncsc4)ccn3)CCC2)c(nc(s1)N)C
• Canonical SMILES: Nc1nc(c(s1)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1)C
• InChI: InChI=1S/C17H20N6OS2/c1-11-14(26-17(18)21-11)16(24)23-5-2-3-12(7-23)15-19-4-6-22(15)8-13-9-25-10-20-13/h4,6,9-10,12H,2-3,5,7-8H2,1H3,(H2,18,21)
• InChIKey: JFDIFIYTACJPMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.824934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5243834
• LogD (pH = 7.4): 1.1419234
• Log P: 1.1677829
• 摩尔折射率: 101.9207 cm^3
• 极化性: 37.959927 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.7
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4