2-({4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)-4,6-dimethylpyrimidine

• ChemBase编号: 826449
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(ncc(c1)C1=CCN(Cc2nc(cc(n2)C)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1)C1=CCN(CC1)Cc1nc(C)cc(n1)C
• InChI: InChI=1S/C22H25N5O/c1-16-12-17(2)25-22(24-16)15-26-10-8-18(9-11-26)19-13-23-27(14-19)20-4-6-21(28-3)7-5-20/h4-8,12-14H,9-11,15H2,1-3H3
• InChIKey: DTQNCXBKIYAEPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.431447
• LogD (pH = 7.4): 2.944192
• Log P: 2.956876
• 摩尔折射率: 112.2652 cm^3
• 极化性: 42.94339 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.76
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5