5-ethyl-N-[(1-propylpiperidin-3-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 541668
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: c1(ncc(cn1)CC)NCC1CN(CCC1)CCC
• Canonical SMILES: CCCN1CCCC(C1)CNc1ncc(cn1)CC
• InChI: InChI=1S/C15H26N4/c1-3-7-19-8-5-6-14(12-19)11-18-15-16-9-13(4-2)10-17-15/h9-10,14H,3-8,11-12H2,1-2H3,(H,16,17,18)
• InChIKey: PXFILULMWDLJIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(1-propylpiperidin-3-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-N-[(1-propylpiperidin-3-yl)methyl]pyrimidin-2-amine
• 别名: 5-ethyl-N-[(1-propylpiperidin-3-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.351671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7937081
• LogD (pH = 7.4): 0.5614273
• Log P: 2.5675836
• 摩尔折射率: 81.9472 cm^3
• 极化性: 30.660885 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -2.75
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6