5-(1-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 341731
• 分子式: C21H22N4O2S
• 平均质量: 394.48998
• 单一同位素质量: 394.14634696
• SMILES: s1c(C2N(Cc3cnc(c4c(OC)cccc4)nc3)CCC2)ccc1C(=O)N
• Canonical SMILES: COc1ccccc1c1ncc(cn1)CN1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C21H22N4O2S/c1-27-17-7-3-2-5-15(17)21-23-11-14(12-24-21)13-25-10-4-6-16(25)18-8-9-19(28-18)20(22)26/h2-3,5,7-9,11-12,16H,4,6,10,13H2,1H3,(H2,22,26)
• InChIKey: FBBWUKKILRNXLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: 5-(1-{[2-(2-methoxyphenyl)-5-pyrimidinyl]methyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.492643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2407892
• LogD (pH = 7.4): 2.8468347
• Log P: 3.1579506
• 摩尔折射率: 120.7155 cm^3
• 极化性: 42.431526 Å^3
• 极化表面积: 81.34 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: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.63
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 6