4-methoxy-6-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 633030
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n1c(N2CCC(CC2)CCn2nccc2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C15H22N6O/c1-22-14-11-13(18-15(16)19-14)20-8-3-12(4-9-20)5-10-21-7-2-6-17-21/h2,6-7,11-12H,3-5,8-10H2,1H3,(H2,16,18,19)
• InChIKey: NSNFZMLNFTULBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methoxy-6-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-methoxy-6-{4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.355644
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7789014
• LogD (pH = 7.4): 1.982831
• Log P: 2.1038413
• 摩尔折射率: 98.8079 cm^3
• 极化性: 31.837831 Å^3
• 极化表面积: 82.09 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: 2.06
• LOG S: -3.17
• 极化表面积: 82.09 Å^2
• 可自由旋转的化学键: 5