2-(4-methylphenyl)-5-{4-[(pyrimidin-2-yl)amino]piperidine-1-carbonyl}pyrimidin-4-ol

• ChemBase编号: 456172
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: c1(C(=O)N2CCC(Nc3ncccn3)CC2)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C21H22N6O2/c1-14-3-5-15(6-4-14)18-24-13-17(19(28)26-18)20(29)27-11-7-16(8-12-27)25-21-22-9-2-10-23-21/h2-6,9-10,13,16H,7-8,11-12H2,1H3,(H,22,23,25)(H,24,26,28)
• InChIKey: YSNKYIJFYPRNEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenyl)-5-{4-[(pyrimidin-2-yl)amino]piperidine-1-carbonyl}pyrimidin-4-ol
• IUPAC传统名: 2-(4-methylphenyl)-5-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-(4-methylphenyl)-5-{[4-(pyrimidin-2-ylamino)piperidin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.787543
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.178483
• LogD (pH = 7.4): 3.1814933
• Log P: 3.1817074
• 摩尔折射率: 122.6659 cm^3
• 极化性: 41.453316 Å^3
• 极化表面积: 104.13 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: 6
• 质子供体: 2
• Log P: 1.49
• LOG S: -3.32
• 极化表面积: 104.13 Å^2
• 可自由旋转的化学键: 4