N,2-dimethyl-6-(1-methylpiperidin-3-yl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 577011
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(nc(nc(c1)C1CN(CCC1)C)C)N(Cc1noc(c1)c1ccccc1)C
• Canonical SMILES: CN1CCCC(C1)c1nc(C)nc(c1)N(Cc1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C22H27N5O/c1-16-23-20(18-10-7-11-26(2)14-18)13-22(24-16)27(3)15-19-12-21(28-25-19)17-8-5-4-6-9-17/h4-6,8-9,12-13,18H,7,10-11,14-15H2,1-3H3
• InChIKey: WXXGYHZBOHUKFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-6-(1-methylpiperidin-3-yl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-6-(1-methylpiperidin-3-yl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrimidin-4-amine
• 别名: N,2-dimethyl-6-(1-methylpiperidin-3-yl)-N-[(5-phenylisoxazol-3-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3227165
• LogD (pH = 7.4): 3.1781502
• Log P: 4.035095
• 摩尔折射率: 112.7987 cm^3
• 极化性: 43.433384 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.13
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5