2-methyl-6-[1-(quinolin-4-ylmethyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase编号: 547173
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(nc(nc(c1)O)C)C1CN(Cc2c3c(ncc2)cccc3)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C20H22N4O/c1-14-22-19(11-20(25)23-14)16-5-4-10-24(13-16)12-15-8-9-21-18-7-3-2-6-17(15)18/h2-3,6-9,11,16H,4-5,10,12-13H2,1H3,(H,22,23,25)
• InChIKey: IBODSAFBHXBEPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(quinolin-4-ylmethyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[1-(quinolin-4-ylmethyl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 2-methyl-6-[1-(4-quinolinylmethyl)-3-piperidinyl]-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.676901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38804835
• LogD (pH = 7.4): 2.10118
• Log P: 3.552557
• 摩尔折射率: 98.3388 cm^3
• 极化性: 38.91 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.54
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3