2-tert-butyl-5-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 648556
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N2CCC(CC2)(c2cnccc2)O)c(nc(nc1)C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C19H24N4O3/c1-18(2,3)17-21-12-14(15(24)22-17)16(25)23-9-6-19(26,7-10-23)13-5-4-8-20-11-13/h4-5,8,11-12,26H,6-7,9-10H2,1-3H3,(H,21,22,24)
• InChIKey: BEYXXGVSRIGZED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-5-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-tert-butyl-5-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-tert-butyl-5-[(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.881354
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1597145
• LogD (pH = 7.4): 2.2137277
• Log P: 2.2146204
• 摩尔折射率: 98.2849 cm^3
• 极化性: 37.089943 Å^3
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.88
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 3