3-amino-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}thiophene-2-carboxamide

• ChemBase编号: 425777
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c1(c(ccs1)N)C(=O)NCCc1cc(N2CCCC2)ncn1
• Canonical SMILES: O=C(c1sccc1N)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C15H19N5OS/c16-12-4-8-22-14(12)15(21)17-5-3-11-9-13(19-10-18-11)20-6-1-2-7-20/h4,8-10H,1-3,5-7,16H2,(H,17,21)
• InChIKey: LDJFSBPCRRTGBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}thiophene-2-carboxamide
• IUPAC传统名: 3-amino-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}thiophene-2-carboxamide
• 别名: 3-amino-N-{2-[6-(1-pyrrolidinyl)-4-pyrimidinyl]ethyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 15.419587
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9443196
• LogD (pH = 7.4): 2.0083811
• Log P: 2.0092638
• 摩尔折射率: 89.3606 cm^3
• 极化性: 32.248447 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5