2-{2-methyl-6-[4-(4-methylphenoxy)piperidin-1-yl]pyrimidin-4-yl}ethan-1-amine

• ChemBase编号: 531710
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nc(nc(c1)CCN)C)N1CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCC(CC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C19H26N4O/c1-14-3-5-17(6-4-14)24-18-8-11-23(12-9-18)19-13-16(7-10-20)21-15(2)22-19/h3-6,13,18H,7-12,20H2,1-2H3
• InChIKey: QHYHRYYBUBYVQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-6-[4-(4-methylphenoxy)piperidin-1-yl]pyrimidin-4-yl}ethan-1-amine
• IUPAC传统名: 2-{2-methyl-6-[4-(4-methylphenoxy)piperidin-1-yl]pyrimidin-4-yl}ethanamine
• 别名: (2-{2-methyl-6-[4-(4-methylphenoxy)piperidin-1-yl]pyrimidin-4-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35358086
• LogD (pH = 7.4): 0.857519
• Log P: 2.9972632
• 摩尔折射率: 97.7648 cm^3
• 极化性: 37.086243 Å^3
• 极化表面积: 64.27 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: 2.26
• LOG S: -2.5
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 5