3-[4-(3-methylphenoxy)piperidin-1-yl]-5-(1H-pyrazol-4-yl)pyrazin-2-amine

• ChemBase编号: 416269
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nc(c2c[nH]nc2)cnc1N)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)c1nc(cnc1N)c1c[nH]nc1
• InChI: InChI=1S/C19H22N6O/c1-13-3-2-4-16(9-13)26-15-5-7-25(8-6-15)19-18(20)21-12-17(24-19)14-10-22-23-11-14/h2-4,9-12,15H,5-8H2,1H3,(H2,20,21)(H,22,23)
• InChIKey: AIWLGKLKPQXACB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methylphenoxy)piperidin-1-yl]-5-(1H-pyrazol-4-yl)pyrazin-2-amine
• IUPAC传统名: 3-[4-(3-methylphenoxy)piperidin-1-yl]-5-(1H-pyrazol-4-yl)pyrazin-2-amine
• 别名: 3-[4-(3-methylphenoxy)piperidin-1-yl]-5-(1H-pyrazol-4-yl)pyrazin-2-amine

理论计算性质

JChem

• Acid pKa: 11.935891
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5085528
• LogD (pH = 7.4): 2.5088103
• Log P: 2.5088263
• 摩尔折射率: 102.9772 cm^3
• 极化性: 39.09488 Å^3
• 极化表面积: 92.95 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: 4
• 质子供体: 2
• Log P: 3.43
• LOG S: -4.68
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 4