1-{2-[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 589295
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(N(Cc2cc(no2)c2ccncc2)C)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C19H22N6O2/c1-24(13-16-12-17(23-27-16)14-2-7-20-8-3-14)19-21-9-4-18(22-19)25-10-5-15(26)6-11-25/h2-4,7-9,12,15,26H,5-6,10-11,13H2,1H3
• InChIKey: WEHNGSCXLURVLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{2-[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]pyrimidin-4-yl}piperidin-4-ol
• 别名: 1-(2-{methyl[(3-pyridin-4-ylisoxazol-5-yl)methyl]amino}pyrimidin-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.53157717
• LogD (pH = 7.4): 1.5693506
• Log P: 1.6815492
• 摩尔折射率: 104.1027 cm^3
• 极化性: 39.227924 Å^3
• 极化表面积: 91.41 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: 6
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.83
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 5