N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 459204
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1c(N2CCC(NCc3onc(c3)CC)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: CCc1noc(c1)CNC1CCN(CC1)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-3-18-14-20(28-26-18)15-23-19-9-11-27(12-10-19)21-13-16(2)24-22(25-21)17-7-5-4-6-8-17/h4-8,13-14,19,23H,3,9-12,15H2,1-2H3
• InChIKey: USNNIRVRYUFAMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6375201
• LogD (pH = 7.4): 3.130038
• Log P: 3.9681501
• 摩尔折射率: 122.7739 cm^3
• 极化性: 42.739697 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.47
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6