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

• ChemBase编号: 590181
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c1(C(=O)N2CC(Cn3c(ncc3)C)CCC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCCC(C1)Cn1ccnc1C)C
• InChI: InChI=1S/C16H23N5OS/c1-11-14(23-16(17-3)19-11)15(22)21-7-4-5-13(10-21)9-20-8-6-18-12(20)2/h6,8,13H,4-5,7,9-10H2,1-3H3,(H,17,19)
• InChIKey: DGUIJGVBBGFLOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.84146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12162765
• LogD (pH = 7.4): 0.64701045
• Log P: 0.89117944
• 摩尔折射率: 92.7133 cm^3
• 极化性: 34.221405 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.63
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4