2-{2-methyl-6-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-4-yl}ethan-1-amine

• ChemBase编号: 482145
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nc(nc(c1)CCN)C)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C18H25N5O/c1-14-21-16(4-7-19)11-18(22-14)23-9-5-17(6-10-23)24-13-15-3-2-8-20-12-15/h2-3,8,11-12,17H,4-7,9-10,13,19H2,1H3
• InChIKey: WYZRGVDFTIUIAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-6-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-4-yl}ethan-1-amine
• IUPAC传统名: 2-{2-methyl-6-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-4-yl}ethanamine
• 别名: (2-{2-methyl-6-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-4-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.139543
• LogD (pH = 7.4): -0.86875296
• Log P: 1.2718207
• 摩尔折射率: 95.6706 cm^3
• 极化性: 36.272022 Å^3
• 极化表面积: 77.16 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: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: 0.48
• 极化表面积: 77.16 Å^2
• 可自由旋转的化学键: 6