4-[3-(aminomethyl)piperidin-1-yl]-6-ethyl-5-methylpyrimidin-2-amine

• ChemBase编号: 714000
• 分子式: C13H23N5
• 平均质量: 249.35522
• 单一同位素质量: 249.19534576
• SMILES: c1(nc(nc(c1C)CC)N)N1CC(CN)CCC1
• Canonical SMILES: NCC1CCCN(C1)c1nc(N)nc(c1C)CC
• InChI: InChI=1S/C13H23N5/c1-3-11-9(2)12(17-13(15)16-11)18-6-4-5-10(7-14)8-18/h10H,3-8,14H2,1-2H3,(H2,15,16,17)
• InChIKey: OFKPPCAXBLRVBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(aminomethyl)piperidin-1-yl]-6-ethyl-5-methylpyrimidin-2-amine
• IUPAC传统名: 4-[3-(aminomethyl)piperidin-1-yl]-6-ethyl-5-methylpyrimidin-2-amine
• 别名: 4-[3-(aminomethyl)piperidin-1-yl]-6-ethyl-5-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.782873
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0731335
• LogD (pH = 7.4): -1.0921415
• Log P: 1.6607596
• 摩尔折射率: 76.4714 cm^3
• 极化性: 28.028217 Å^3
• 极化表面积: 81.06 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: 3
• 质子供体: 2
• Log P: 1.53
• LOG S: -1.68
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 3