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

• ChemBase编号: 703203
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(N1CC(C2CCN(c3ncccn3)CC2)CC1)c1c(cco1)C
• Canonical SMILES: Cc1ccoc1C(=O)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H24N4O2/c1-14-6-12-25-17(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: VGBYFDLOFZCUQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(3-methylfuran-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[1-(3-methylfuran-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• 别名: 2-{4-[1-(3-methyl-2-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): 2.2345119
• LogD (pH = 7.4): 2.2367356
• Log P: 2.236764
• 摩尔折射率: 97.1578 cm^3
• 极化性: 35.875877 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: -5.11
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3