5-(1-{[3-(pyrimidin-2-yloxy)phenyl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 738133
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: s1c(C2N(Cc3cc(Oc4ncccn4)ccc3)CCC2)ccc1C(=O)N
• Canonical SMILES: NC(=O)c1ccc(s1)C1CCCN1Cc1cccc(c1)Oc1ncccn1
• InChI: InChI=1S/C20H20N4O2S/c21-19(25)18-8-7-17(27-18)16-6-2-11-24(16)13-14-4-1-5-15(12-14)26-20-22-9-3-10-23-20/h1,3-5,7-10,12,16H,2,6,11,13H2,(H2,21,25)
• InChIKey: HCHJDTCUDODSCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[3-(pyrimidin-2-yloxy)phenyl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1-{[3-(pyrimidin-2-yloxy)phenyl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: 5-{1-[3-(2-pyrimidinyloxy)benzyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.492644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1494157
• LogD (pH = 7.4): 2.83084
• Log P: 3.2562041
• 摩尔折射率: 105.028 cm^3
• 极化性: 39.978416 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: 2.34
• LOG S: -3.97
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 6