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

• ChemBase编号: 368384
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4C)CCC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C19H23N5OS/c1-11-6-4-8-14-15(11)23-17(22-14)13-7-5-9-24(10-13)18(25)16-12(2)21-19(20-3)26-16/h4,6,8,13H,5,7,9-10H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: VLSURSNUJMCINE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.237515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3573036
• LogD (pH = 7.4): 2.6924145
• Log P: 2.6992226
• 摩尔折射率: 104.2155 cm^3
• 极化性: 39.836098 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.22
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3