2-methyl-6-{[4-(1-phenyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}pyrimidin-4-ol

• ChemBase编号: 633544
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1(ncc(c1)C1=CCN(Cc2nc(nc(c2)O)C)CC1)c1ccccc1
• Canonical SMILES: Oc1cc(CN2CCC(=CC2)c2cnn(c2)c2ccccc2)nc(n1)C
• InChI: InChI=1S/C20H21N5O/c1-15-22-18(11-20(26)23-15)14-24-9-7-16(8-10-24)17-12-21-25(13-17)19-5-3-2-4-6-19/h2-7,11-13H,8-10,14H2,1H3,(H,22,23,26)
• InChIKey: PJWUSTJUKZYFNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{[4-(1-phenyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-{[4-(1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl}pyrimidin-4-ol
• 别名: 2-methyl-6-{[4-(1-phenyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]methyl}pyrimidin-4-ol

理论计算性质

Provided by Chembridge

• LOG S: -3.45
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 3.19

JChem

• 摩尔折射率: 103.5049 cm^3
• 极化性: 39.266106 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.959941
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.601674
• LogD (pH = 7.4): 3.2778673
• Log P: 3.299157