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

• ChemBase编号: 836802
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1(ncc(c1)C1=CCN(Cc2nc(nc(c2)O)C)CC1)c1ncccc1
• Canonical SMILES: Oc1cc(CN2CCC(=CC2)c2cnn(c2)c2ccccn2)nc(n1)C
• InChI: InChI=1S/C19H20N6O/c1-14-22-17(10-19(26)23-14)13-24-8-5-15(6-9-24)16-11-21-25(12-16)18-4-2-3-7-20-18/h2-5,7,10-12H,6,8-9,13H2,1H3,(H,22,23,26)
• InChIKey: OWYAJCYNCHWHLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.87
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.001887
• LogD (pH = 7.4): 2.670932
• Log P: 2.6917648
• 摩尔折射率: 101.6615 cm^3
• 极化性: 37.690723 Å^3
• 极化表面积: 79.96 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: 6