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

• ChemBase编号: 702723
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)N2CC(C3CCN(c4ncccn4)CC3)CC2)c(occ1)C
• Canonical SMILES: O=C(c1ccoc1C)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H24N4O2/c1-14-17(6-12-25-14)18(24)23-11-5-16(13-23)15-3-9-22(10-4-15)19-20-7-2-8-21-19/h2,6-8,12,15-16H,3-5,9-11,13H2,1H3
• InChIKey: ISSJHVXAUFCFNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(2-methylfuran-3-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[1-(2-methylfuran-3-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• 别名: 2-{4-[1-(2-methyl-3-furoyl)-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): 2.0006506
• LogD (pH = 7.4): 2.0028744
• Log P: 2.0029027
• 摩尔折射率: 97.3888 cm^3
• 极化性: 35.87505 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 1.9
• LOG S: -4.58
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3