6-methyl-2-(piperidin-1-yl)-N-[1-(pyridin-4-yl)propan-2-yl]pyrimidin-4-amine

• ChemBase编号: 417982
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(nc(cc(n1)C)NC(Cc1ccncc1)C)N1CCCCC1
• Canonical SMILES: CC(Nc1cc(C)nc(n1)N1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C18H25N5/c1-14(12-16-6-8-19-9-7-16)20-17-13-15(2)21-18(22-17)23-10-4-3-5-11-23/h6-9,13-14H,3-5,10-12H2,1-2H3,(H,20,21,22)
• InChIKey: XAIXAWRLGAUUHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(piperidin-1-yl)-N-[1-(pyridin-4-yl)propan-2-yl]pyrimidin-4-amine
• IUPAC传统名: 6-methyl-2-(piperidin-1-yl)-N-[1-(pyridin-4-yl)propan-2-yl]pyrimidin-4-amine
• 别名: 6-methyl-N-(1-methyl-2-pyridin-4-ylethyl)-2-piperidin-1-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.053232
• LogD (pH = 7.4): 2.5984318
• Log P: 3.0975742
• 摩尔折射率: 95.9672 cm^3
• 极化性: 35.1975 Å^3
• 极化表面积: 53.94 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: 3
• 质子供体: 1
• Log P: 4.01
• LOG S: -3.59
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5