1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 493956
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CCC(N(Cc2nocc2)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)c1nccc(n1)c1ccc(nc1C)C)Cc1nocc1
• InChI: InChI=1S/C21H26N6O/c1-15-4-5-19(16(2)23-15)20-6-10-22-21(24-20)27-11-7-18(8-12-27)26(3)14-17-9-13-28-25-17/h4-6,9-10,13,18H,7-8,11-12,14H2,1-3H3
• InChIKey: NXONTKHUOUNQJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)piperidin-4-amine
• 别名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-(isoxazol-3-ylmethyl)-N-methylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.47688252
• LogD (pH = 7.4): 1.6793462
• Log P: 2.1120055
• 摩尔折射率: 109.8707 cm^3
• 极化性: 42.524097 Å^3
• 极化表面积: 71.18 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: 0
• Log P: 2.72
• LOG S: -3.27
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5