4-{4-[(1-ethyl-1H-indol-4-yl)methyl]piperazin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase编号: 787579
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1c(N2CCN(Cc3c4ccn(c4ccc3)CC)CC2)cc(nc1N)C
• Canonical SMILES: CCn1ccc2c1cccc2CN1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C20H26N6/c1-3-25-8-7-17-16(5-4-6-18(17)25)14-24-9-11-26(12-10-24)19-13-15(2)22-20(21)23-19/h4-8,13H,3,9-12,14H2,1-2H3,(H2,21,22,23)
• InChIKey: XXZOVXSNBBEMTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(1-ethyl-1H-indol-4-yl)methyl]piperazin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[(1-ethylindol-4-yl)methyl]piperazin-1-yl}-6-methylpyrimidin-2-amine
• 别名: 4-{4-[(1-ethyl-1H-indol-4-yl)methyl]piperazin-1-yl}-6-methylpyrimidin-2-amine

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): -1.2980429
• LogD (pH = 7.4): 1.5945556
• Log P: 2.9843059
• 摩尔折射率: 108.0968 cm^3
• 极化性: 41.004242 Å^3
• 极化表面积: 63.21 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.29
• 极化表面积: 63.21 Å^2
• 可自由旋转的化学键: 4