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

• ChemBase编号: 789140
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: c1(CN(c2nc(c(S(=O)(=O)C)cn2)C2CNCCC2)C)c(onc1C)C
• Canonical SMILES: CN(c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)Cc1c(C)noc1C
• InChI: InChI=1S/C17H25N5O3S/c1-11-14(12(2)25-21-11)10-22(3)17-19-9-15(26(4,23)24)16(20-17)13-6-5-7-18-8-13/h9,13,18H,5-8,10H2,1-4H3
• InChIKey: OSKWNQVGQPVTQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-methanesulfonyl-N-methyl-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-methanesulfonyl-N-methyl-4-(piperidin-3-yl)pyrimidin-2-amine
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methyl-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 19.604465
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.6466432
• LogD (pH = 7.4): -1.3909899
• Log P: 0.4876794
• 摩尔折射率: 101.7654 cm^3
• 极化性: 38.437515 Å^3
• 极化表面积: 101.22 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: 7
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.59
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 5