N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1-(pyrimidin-2-yl)piperidin-4-amine

• ChemBase编号: 493853
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(c(nc(cc1C)C)OC)CNC1CCN(c2ncccn2)CC1
• Canonical SMILES: COc1nc(C)cc(c1CNC1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C18H25N5O/c1-13-11-14(2)22-17(24-3)16(13)12-21-15-5-9-23(10-6-15)18-19-7-4-8-20-18/h4,7-8,11,15,21H,5-6,9-10,12H2,1-3H3
• InChIKey: UELYKELDQNUYOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1-(pyrimidin-2-yl)piperidin-4-amine
• IUPAC传统名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1-(pyrimidin-2-yl)piperidin-4-amine
• 别名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1-pyrimidin-2-ylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9487895
• LogD (pH = 7.4): 0.5592708
• Log P: 2.068702
• 摩尔折射率: 96.1184 cm^3
• 极化性: 36.267414 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.05
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5