4-methyl-6-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,3-benzothiazol-2-amine

• ChemBase编号: 363005
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(C2CN(C(=O)c3cc4c(nc(s4)N)c(c3)C)CCC2)n(ccn1)C
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C18H21N5OS/c1-11-8-13(9-14-15(11)21-18(19)25-14)17(24)23-6-3-4-12(10-23)16-20-5-7-22(16)2/h5,7-9,12H,3-4,6,10H2,1-2H3,(H2,19,21)
• InChIKey: JMQOETGYTZATSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,3-benzothiazol-2-amine
• IUPAC传统名: 4-methyl-6-[3-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-1,3-benzothiazol-2-amine
• 别名: 4-methyl-6-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1,3-benzothiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.79072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.719895
• LogD (pH = 7.4): 2.402889
• Log P: 2.4340901
• 摩尔折射率: 99.1498 cm^3
• 极化性: 37.996838 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.44
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 2