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

• ChemBase编号: 610557
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1c(sc2c1c(cc(C(=O)N1CCC(c3n(ccn3)C)CC1)c2)C)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C18H21N5OS/c1-11-9-13(10-14-15(11)21-18(19)25-14)17(24)23-6-3-12(4-7-23)16-20-5-8-22(16)2/h5,8-10,12H,3-4,6-7H2,1-2H3,(H2,19,21)
• InChIKey: UFNOJSCMRMSUOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.79076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5504664
• LogD (pH = 7.4): 2.2451324
• Log P: 2.2781825
• 摩尔折射率: 99.3038 cm^3
• 极化性: 37.99693 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: 0.71
• LOG S: -2.4
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 2