4-hydroxy-1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperidine-4-carboxylic acid

• ChemBase编号: 622812
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(c(c(ncn1)Oc1c(nccc1)C)C)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)c1ncnc(c1C)Oc1cccnc1C
• InChI: InChI=1S/C17H20N4O4/c1-11-14(21-8-5-17(24,6-9-21)16(22)23)19-10-20-15(11)25-13-4-3-7-18-12(13)2/h3-4,7,10,24H,5-6,8-9H2,1-2H3,(H,22,23)
• InChIKey: RLDHOUBXIHROCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7597682
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6506083
• LogD (pH = 7.4): -1.9548789
• Log P: -0.48157942
• 摩尔折射率: 91.3432 cm^3
• 极化性: 34.170444 Å^3
• 极化表面积: 108.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.71
• 极化表面积: 108.67 Å^2
• 可自由旋转的化学键: 4