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

• ChemBase编号: 390458
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(nc(ncc1CCC)C)N1CCN(Cc2nc(ccc2O)C)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCN(CC1)Cc1nc(C)ccc1O)C
• InChI: InChI=1S/C19H27N5O/c1-4-5-16-12-20-15(3)22-19(16)24-10-8-23(9-11-24)13-17-18(25)7-6-14(2)21-17/h6-7,12,25H,4-5,8-11,13H2,1-3H3
• InChIKey: QANFYPVDXURLRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.356102
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1955175
• LogD (pH = 7.4): 2.9594588
• Log P: 2.937194
• 摩尔折射率: 100.888 cm^3
• 极化性: 37.954227 Å^3
• 极化表面积: 65.38 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: 1
• Log P: 2.9
• LOG S: -3.16
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5