4-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase编号: 448029
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: n1c(nccc1C1CCN(Cc2nc(ncc2)CC)CC1)N
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C16H22N6/c1-2-15-18-7-3-13(20-15)11-22-9-5-12(6-10-22)14-4-8-19-16(17)21-14/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H2,17,19,21)
• InChIKey: CQROTNIYSDRQQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}pyrimidin-2-amine
• IUPAC传统名: 4-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}pyrimidin-2-amine
• 别名: 4-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.753668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.063804306
• LogD (pH = 7.4): 1.3970106
• Log P: 1.5862757
• 摩尔折射率: 87.6925 cm^3
• 极化性: 32.854607 Å^3
• 极化表面积: 80.82 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: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -1.39
• 极化表面积: 80.82 Å^2
• 可自由旋转的化学键: 4