6-{1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-yl}pyrimidin-4-ol

• ChemBase编号: 624084
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: C(=O)(N1CCC(c2cc(ncn2)O)CC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC(CC1)c1ncnc(c1)O
• InChI: InChI=1S/C16H19N5O2/c1-17-14-8-12(2-5-18-14)16(23)21-6-3-11(4-7-21)13-9-15(22)20-10-19-13/h2,5,8-11H,3-4,6-7H2,1H3,(H,17,18)(H,19,20,22)
• InChIKey: ZQEZPRUIKRNNCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-yl}pyrimidin-4-ol
• IUPAC传统名: 6-{1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-yl}pyrimidin-4-ol
• 别名: 6-{1-[2-(methylamino)isonicotinoyl]piperidin-4-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.725294
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7999997
• LogD (pH = 7.4): 0.88797885
• Log P: 0.88925564
• 摩尔折射率: 88.6266 cm^3
• 极化性: 32.16588 Å^3
• 极化表面积: 91.24 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: 5
• 质子供体: 2
• Log P: -0.93
• LOG S: -2.0
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 3