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

• ChemBase编号: 385741
• 分子式: C18H28N6OS
• 平均质量: 376.51952
• 单一同位素质量: 376.20453055
• SMILES: c1(nc(sc1)NC)C(=O)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC(CC1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C18H28N6OS/c1-19-18-21-15(13-26-18)17(25)24-10-5-14(6-11-24)16-20-7-12-23(16)9-4-8-22(2)3/h7,12-14H,4-6,8-11H2,1-3H3,(H,19,21)
• InChIKey: RUBLFYJMDCSERP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.208252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0475016
• LogD (pH = 7.4): -1.2221026
• Log P: 1.0494866
• 摩尔折射率: 106.4062 cm^3
• 极化性: 39.492138 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.67
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7