5-ethyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine

• ChemBase编号: 709336
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(ncc(cn1)CC)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: CCc1cnc(nc1)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C17H23N5/c1-2-14-11-19-17(20-12-14)21-15-6-9-22(10-7-15)13-16-5-3-4-8-18-16/h3-5,8,11-12,15H,2,6-7,9-10,13H2,1H3,(H,19,20,21)
• InChIKey: KSUIODJMGWPREZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
• 别名: 5-ethyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.766772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15050437
• LogD (pH = 7.4): 1.5917304
• Log P: 1.7743684
• 摩尔折射率: 89.8889 cm^3
• 极化性: 33.827354 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 1.74
• LOG S: -0.55
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5