4-(4-{bicyclo[2.2.1]hept-5-en-2-ylmethyl}piperazin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase编号: 439883
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: n1c(N2CCN(CC3C4C=CC(C3)C4)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCN(CC1)CC1CC2CC1C=C2
• InChI: InChI=1S/C17H25N5/c1-12-8-16(20-17(18)19-12)22-6-4-21(5-7-22)11-15-10-13-2-3-14(15)9-13/h2-3,8,13-15H,4-7,9-11H2,1H3,(H2,18,19,20)
• InChIKey: JOWCQQKMLUKFQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{bicyclo[2.2.1]hept-5-en-2-ylmethyl}piperazin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-(4-{bicyclo[2.2.1]hept-5-en-2-ylmethyl}piperazin-1-yl)-6-methylpyrimidin-2-amine
• 别名: 4-[4-(bicyclo[2.2.1]hept-5-en-2-ylmethyl)-1-piperazinyl]-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.019035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6288843
• LogD (pH = 7.4): 0.1652788
• Log P: 1.9986919
• 摩尔折射率: 92.308 cm^3
• 极化性: 33.774452 Å^3
• 极化表面积: 58.28 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: 1
• Log P: 2.05
• LOG S: -2.13
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3