5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-2-(piperidin-1-yl)pyrimidine

• ChemBase编号: 822594
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(ncc(CN2CC(CC2)COC)cn1)N1CCCCC1
• Canonical SMILES: COCC1CCN(C1)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C16H26N4O/c1-21-13-14-5-8-19(11-14)12-15-9-17-16(18-10-15)20-6-3-2-4-7-20/h9-10,14H,2-8,11-13H2,1H3
• InChIKey: HFNVDMDTULFQSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-2-(piperidin-1-yl)pyrimidine
• IUPAC传统名: 5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-2-(piperidin-1-yl)pyrimidine
• 别名: 5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-2-piperidin-1-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1480174
• LogD (pH = 7.4): 0.6165676
• Log P: 1.6471032
• 摩尔折射率: 86.3753 cm^3
• 极化性: 32.533047 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -1.57
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5