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

• ChemBase编号: 668022
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(ncc(CN2CC(N3CCCCC3)CC2)cn1)c1ncccc1
• Canonical SMILES: C1CCN(CC1)C1CCN(C1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C19H25N5/c1-4-9-24(10-5-1)17-7-11-23(15-17)14-16-12-21-19(22-13-16)18-6-2-3-8-20-18/h2-3,6,8,12-13,17H,1,4-5,7,9-11,14-15H2
• InChIKey: DHZWPAXKCLACSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3035471
• LogD (pH = 7.4): 0.21547177
• Log P: 2.2398095
• 摩尔折射率: 106.8749 cm^3
• 极化性: 37.96088 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -1.68
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4