4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-(piperidin-4-yl)pyrimidin-2-amine

• ChemBase编号: 599837
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(ncc(c1)c1nc(ncc1)NC1CCNCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1ccnc(n1)NC1CCNCC1
• InChI: InChI=1S/C19H22N6O/c1-26-18-5-3-2-4-17(18)25-13-14(12-22-25)16-8-11-21-19(24-16)23-15-6-9-20-10-7-15/h2-5,8,11-13,15,20H,6-7,9-10H2,1H3,(H,21,23,24)
• InChIKey: JIRMVALEGPUUPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-(piperidin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[1-(2-methoxyphenyl)pyrazol-4-yl]-N-(piperidin-4-yl)pyrimidin-2-amine
• 别名: 4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-piperidin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.015807
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4134744
• LogD (pH = 7.4): -0.6891273
• Log P: 1.8062807
• 摩尔折射率: 102.6076 cm^3
• 极化性: 40.259136 Å^3
• 极化表面积: 76.89 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: 5
• 质子供体: 2
• Log P: 2.58
• LOG S: -2.95
• 极化表面积: 76.89 Å^2
• 可自由旋转的化学键: 5