1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-N-(pyridin-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 786698
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(c(c(ncn1)Oc1c(nccc1)C)C)N1CCC(NCc2ncccc2)CC1
• Canonical SMILES: Cc1c(ncnc1N1CCC(CC1)NCc1ccccn1)Oc1cccnc1C
• InChI: InChI=1S/C22H26N6O/c1-16-21(26-15-27-22(16)29-20-7-5-11-23-17(20)2)28-12-8-18(9-13-28)25-14-19-6-3-4-10-24-19/h3-7,10-11,15,18,25H,8-9,12-14H2,1-2H3
• InChIKey: QFRVLEOPEKZRIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-N-(pyridin-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-N-(pyridin-2-ylmethyl)piperidin-4-amine
• 别名: 1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-N-(pyridin-2-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.59030485
• LogD (pH = 7.4): 1.3343081
• Log P: 2.5061314
• 摩尔折射率: 113.5844 cm^3
• 极化性: 43.178677 Å^3
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.23
• LOG S: -2.5
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 6