1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase编号: 533355
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)c1cc(O)nc(n1)C)Cc1cccnc1
• InChI: InChI=1S/C19H25N5O2/c1-14-21-17(10-18(25)22-14)16-5-8-24(9-6-16)19(26)13-23(2)12-15-4-3-7-20-11-15/h3-4,7,10-11,16H,5-6,8-9,12-13H2,1-2H3,(H,21,22,25)
• InChIKey: QTQXWMWBSDNQSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: 2-methyl-6-{1-[N-methyl-N-(3-pyridinylmethyl)glycyl]-4-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.001045
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.036147553
• LogD (pH = 7.4): 1.1370076
• Log P: 1.2220747
• 摩尔折射率: 100.1148 cm^3
• 极化性: 38.187817 Å^3
• 极化表面积: 82.45 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: 6
• 质子供体: 1
• Log P: -0.21
• LOG S: -1.62
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5