1-(2-{2-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}ethyl)imidazolidin-2-one

• ChemBase编号: 469626
• 分子式: C13H17ClN6OS
• 平均质量: 340.83168
• 单一同位素质量: 340.08730787
• SMILES: c1(c(nc(s1)N(C)C)Cl)c1n(ccn1)CCN1C(=O)NCC1
• Canonical SMILES: O=C1NCCN1CCn1ccnc1c1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C13H17ClN6OS/c1-18(2)13-17-10(14)9(22-13)11-15-3-5-19(11)7-8-20-6-4-16-12(20)21/h3,5H,4,6-8H2,1-2H3,(H,16,21)
• InChIKey: MBJMJXFVZIHZPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}ethyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-{2-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]imidazol-1-yl}ethyl)imidazolidin-2-one
• 别名: 1-(2-{2-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}ethyl)imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.673896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1919802
• LogD (pH = 7.4): 1.3370914
• Log P: 1.3393811
• 摩尔折射率: 97.6663 cm^3
• 极化性: 32.89937 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.71
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5