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

• ChemBase编号: 599936
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCc1noc(c1)C)C1CNCCC1
• Canonical SMILES: Cc1onc(c1)CNc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C15H21N5O3S/c1-10-6-12(20-23-10)8-17-15-18-9-13(24(2,21)22)14(19-15)11-4-3-5-16-7-11/h6,9,11,16H,3-5,7-8H2,1-2H3,(H,17,18,19)
• InChIKey: XUTOFXFHPFQFOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.763191
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.3320997
• LogD (pH = 7.4): -2.0775912
• Log P: -0.19748461
• 摩尔折射率: 92.4169 cm^3
• 极化性: 34.854538 Å^3
• 极化表面积: 110.01 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: 2
• Log P: -1.07
• LOG S: 0.16
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 5