5-{1-[1-(pyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 839134
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: N1(C(=O)C2CCN(c3ncccn3)CC2)C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H23N5O2S/c20-17(25)16-5-4-15(27-16)14-3-1-10-24(14)18(26)13-6-11-23(12-7-13)19-21-8-2-9-22-19/h2,4-5,8-9,13-14H,1,3,6-7,10-12H2,(H2,20,25)
• InChIKey: LHEZJLXUQYCPIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[1-(pyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[1-(pyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-(1-{[1-(2-pyrimidinyl)-4-piperidinyl]carbonyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.490521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.633833
• LogD (pH = 7.4): 1.6360562
• Log P: 1.6360842
• 摩尔折射率: 104.6706 cm^3
• 极化性: 38.99871 Å^3
• 极化表面积: 92.42 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: 1
• Log P: -0.23
• LOG S: -3.12
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4