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

• ChemBase编号: 769984
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1c(cc(nc1C)C1CCN(c2nnc(cc2)c2ccccc2)CC1)O
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-14-21-18(13-20(26)22-14)16-9-11-25(12-10-16)19-8-7-17(23-24-19)15-5-3-2-4-6-15/h2-8,13,16H,9-12H2,1H3,(H,21,22,26)
• InChIKey: NYVKPAHAOYSBMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.693321
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.818085
• LogD (pH = 7.4): 3.8238049
• Log P: 3.8238804
• 摩尔折射率: 103.2415 cm^3
• 极化性: 39.213894 Å^3
• 极化表面积: 75.03 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: 1.26
• LOG S: -2.81
• 极化表面积: 75.03 Å^2
• 可自由旋转的化学键: 3