N,N-dimethyl-5-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 692300
• 分子式: C18H22N4OS2
• 平均质量: 374.52348
• 单一同位素质量: 374.12350334
• SMILES: c1(n2c(nc1C)scc2)CN1C(c2sc(C(=O)N(C)C)cc2)CCC1
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCN1Cc1c(C)nc2n1ccs2)C
• InChI: InChI=1S/C18H22N4OS2/c1-12-14(22-9-10-24-18(22)19-12)11-21-8-4-5-13(21)15-6-7-16(25-15)17(23)20(2)3/h6-7,9-10,13H,4-5,8,11H2,1-3H3
• InChIKey: YXCQDUFTEAEQKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N,N-dimethyl-5-{1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6103008
• LogD (pH = 7.4): 2.1050768
• Log P: 2.3193698
• 摩尔折射率: 113.8937 cm^3
• 极化性: 38.546932 Å^3
• 极化表面积: 40.85 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: 1.88
• LOG S: -3.54
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4