2-{2-[2-(dimethylamino)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}-N-methylpentanamide

• ChemBase编号: 761417
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: c1(c2n(C(C(=O)NC)CCC)ccn2)sc(nc1)N(C)C
• Canonical SMILES: CCCC(n1ccnc1c1cnc(s1)N(C)C)C(=O)NC
• InChI: InChI=1S/C14H21N5OS/c1-5-6-10(13(20)15-2)19-8-7-16-12(19)11-9-17-14(21-11)18(3)4/h7-10H,5-6H2,1-4H3,(H,15,20)
• InChIKey: GZLNLSGZRDENPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(dimethylamino)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}-N-methylpentanamide
• IUPAC传统名: 2-{2-[2-(dimethylamino)-1,3-thiazol-5-yl]imidazol-1-yl}-N-methylpentanamide
• 别名: 2-{2-[2-(dimethylamino)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}-N-methylpentanamide

理论计算性质

JChem

• Acid pKa: 15.296889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8028558
• LogD (pH = 7.4): 1.9786785
• Log P: 1.9815869
• 摩尔折射率: 94.3279 cm^3
• 极化性: 32.28922 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.84
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6