4,6-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine

• ChemBase编号: 531979
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(nc(cc(n1)C)C)NC1CCN(Cc2cnccc2)CC1
• Canonical SMILES: Cc1cc(C)nc(n1)NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C17H23N5/c1-13-10-14(2)20-17(19-13)21-16-5-8-22(9-6-16)12-15-4-3-7-18-11-15/h3-4,7,10-11,16H,5-6,8-9,12H2,1-2H3,(H,19,20,21)
• InChIKey: BBSGRKBBFKVFQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
• IUPAC传统名: 4,6-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
• 别名: 4,6-dimethyl-N-[1-(3-pyridinylmethyl)-4-piperidinyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.476493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4604857
• LogD (pH = 7.4): 0.39485925
• Log P: 0.99764675
• 摩尔折射率: 89.9519 cm^3
• 极化性: 33.747314 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -0.64
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4