N-ethyl-5-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}pyrrolidin-2-yl)-N-methylthiophene-2-carboxamide

• ChemBase编号: 763516
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1C(c2sc(C(=O)N(CC)C)cc2)CCC1
• Canonical SMILES: CCN(C(=O)c1ccc(s1)C1CCCN1C(=O)c1cn2c(n1)nccc2)C
• InChI: InChI=1S/C19H21N5O2S/c1-3-22(2)18(26)16-8-7-15(27-16)14-6-4-11-24(14)17(25)13-12-23-10-5-9-20-19(23)21-13/h5,7-10,12,14H,3-4,6,11H2,1-2H3
• InChIKey: LGNSEOGSWPUOEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}pyrrolidin-2-yl)-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-ethyl-5-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}pyrrolidin-2-yl)-N-methylthiophene-2-carboxamide
• 别名: N-ethyl-5-[1-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-2-pyrrolidinyl]-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3812846
• LogD (pH = 7.4): 1.3812963
• Log P: 1.3812965
• 摩尔折射率: 105.4076 cm^3
• 极化性: 38.565437 Å^3
• 极化表面积: 70.81 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: 4
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.42
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 4