2-{4-[1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 706819
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: N1(C(=O)c2sc(cc2)C)CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H24N4OS/c1-14-3-4-17(25-14)18(24)23-12-7-16(13-23)15-5-10-22(11-6-15)19-20-8-2-9-21-19/h2-4,8-9,15-16H,5-7,10-13H2,1H3
• InChIKey: CETULTDSFVNMFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• 别名: 2-(4-{1-[(5-methyl-2-thienyl)carbonyl]-3-pyrrolidinyl}-1-piperidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.219586
• LogD (pH = 7.4): 3.2218096
• Log P: 3.221838
• 摩尔折射率: 101.6719 cm^3
• 极化性: 37.665287 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -5.73
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3