5-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid

• ChemBase编号: 386523
• 分子式: C13H13N3O3S
• 平均质量: 291.32562
• 单一同位素质量: 291.06776229
• SMILES: n1c(N2CC(CC2)O)ccnc1c1sc(cc1)C(=O)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C13H13N3O3S/c17-8-4-6-16(7-8)11-3-5-14-12(15-11)9-1-2-10(20-9)13(18)19/h1-3,5,8,17H,4,6-7H2,(H,18,19)
• InChIKey: CCAGVNDJKYEGSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid
• 别名: 5-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9617627
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2804823
• LogD (pH = 7.4): -1.5773612
• Log P: 0.6032981
• 摩尔折射率: 85.6646 cm^3
• 极化性: 28.307339 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.32
• LOG S: -1.6
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3