2,4-dimethoxy-6-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1,3,5-triazine

• ChemBase编号: 607779
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(nc(nc(n1)OC)OC)N1CCC(c2c(c3cc(ccc3)C)cn[nH]2)CC1
• Canonical SMILES: COc1nc(nc(n1)OC)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C20H24N6O2/c1-13-5-4-6-15(11-13)16-12-21-25-17(16)14-7-9-26(10-8-14)18-22-19(27-2)24-20(23-18)28-3/h4-6,11-12,14H,7-10H2,1-3H3,(H,21,25)
• InChIKey: OMFVAOYAHYLAIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethoxy-6-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1,3,5-triazine
• IUPAC传统名: 2,4-dimethoxy-6-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-1,3,5-triazine
• 别名: 2,4-dimethoxy-6-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1,3,5-triazine

理论计算性质

JChem

• Acid pKa: 14.456779
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.2626324
• LogD (pH = 7.4): 4.262856
• Log P: 4.262859
• 摩尔折射率: 110.3195 cm^3
• 极化性: 41.35196 Å^3
• 极化表面积: 89.05 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: 6
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.1
• 极化表面积: 89.05 Å^2
• 可自由旋转的化学键: 5