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

• ChemBase编号: 716381
• 分子式: C13H14ClN5S2
• 平均质量: 339.86676
• 单一同位素质量: 339.03791515
• SMILES: c1(c(nc(s1)N(C)C)Cl)c1n(Cc2nc(cs2)C)ccn1
• Canonical SMILES: Cc1csc(n1)Cn1ccnc1c1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C13H14ClN5S2/c1-8-7-20-9(16-8)6-19-5-4-15-12(19)10-11(14)17-13(21-10)18(2)3/h4-5,7H,6H2,1-3H3
• InChIKey: OBHYWFBEPSZVRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.826508
• LogD (pH = 7.4): 2.9609592
• Log P: 2.9630392
• 摩尔折射率: 97.5111 cm^3
• 极化性: 32.936832 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 1.48
• LOG S: -2.94
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4