5-(hydroxymethyl)-2-methyl-4-{[4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]methyl}pyridin-3-ol

• ChemBase编号: 583732
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nc(nc(c1)CCC)C)N1CCN(Cc2c(c(ncc2CO)C)O)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCN(CC1)Cc1c(CO)cnc(c1O)C
• InChI: InChI=1S/C20H29N5O2/c1-4-5-17-10-19(23-15(3)22-17)25-8-6-24(7-9-25)12-18-16(13-26)11-21-14(2)20(18)27/h10-11,26-27H,4-9,12-13H2,1-3H3
• InChIKey: DYFICHZHQSMHFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-2-methyl-4-{[4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]methyl}pyridin-3-ol
• IUPAC传统名: 5-(hydroxymethyl)-2-methyl-4-{[4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]methyl}pyridin-3-ol
• 别名: 5-(hydroxymethyl)-2-methyl-4-{[4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]methyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.278331
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.062668
• LogD (pH = 7.4): 1.6530933
• Log P: 1.806978
• 摩尔折射率: 107.8023 cm^3
• 极化性: 40.413403 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.4
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 6