2-{4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 645585
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H21N5OS/c23-16(15-5-4-14(24-15)13-3-1-6-18-13)21-9-11-22(12-10-21)17-19-7-2-8-20-17/h2,4-5,7-8,13,18H,1,3,6,9-12H2
• InChIKey: DRJQUOBMTHMZJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperazin-1-yl}pyrimidine
• 别名: 2-(4-{[5-(2-pyrrolidinyl)-2-thienyl]carbonyl}-1-piperazinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3314251
• LogD (pH = 7.4): -0.18671446
• Log P: 1.8339878
• 摩尔折射率: 95.2219 cm^3
• 极化性: 35.599445 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.85
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3