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

• ChemBase编号: 860786
• 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(NCc2noc(c2)C)CC1
• Canonical SMILES: Cc1onc(c1)CNC1CCN(CC1)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C21H26N6O/c1-14-4-5-19(16(3)24-14)20-6-9-22-21(25-20)27-10-7-17(8-11-27)23-13-18-12-15(2)28-26-18/h4-6,9,12,17,23H,7-8,10-11,13H2,1-3H3
• InChIKey: QBVOHDXWUUCVQR-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-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-amine
• 别名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-[(5-methylisoxazol-3-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0034193
• LogD (pH = 7.4): 1.2070081
• Log P: 1.9285189
• 摩尔折射率: 109.7257 cm^3
• 极化性: 42.445793 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: 2.72
• LOG S: -3.27
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5