N,2-dimethyl-6-(piperidin-3-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 356934
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nc(nc(c1)C1CNCCC1)C)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C20H24N6O/c1-14-23-18(16-4-3-7-22-12-16)11-20(24-14)26(2)13-17-10-19(25-27-17)15-5-8-21-9-6-15/h5-6,8-11,16,22H,3-4,7,12-13H2,1-2H3
• InChIKey: DLFKEOYOXAAPRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-6-(piperidin-3-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-6-(piperidin-3-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-4-amine
• 别名: N,2-dimethyl-6-piperidin-3-yl-N-[(3-pyridin-4-ylisoxazol-5-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8062769
• LogD (pH = 7.4): 0.35452363
• Log P: 2.621375
• 摩尔折射率: 105.4973 cm^3
• 极化性: 40.678947 Å^3
• 极化表面积: 79.97 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: 1.16
• LOG S: -1.84
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5