5-methanesulfonyl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-methylpyrimidin-4-amine

• ChemBase编号: 684413
• 分子式: C13H19N5O3S
• 平均质量: 325.38666
• 单一同位素质量: 325.12086049
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)Nc1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C13H19N5O3S/c1-9-14-7-12(22(4,19)20)13(16-9)17-10(8-21-3)11-5-6-15-18(11)2/h5-7,10H,8H2,1-4H3,(H,14,16,17)
• InChIKey: LKSYNAVZFZZNOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-methylpyrimidin-4-amine
• IUPAC传统名: 5-methanesulfonyl-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-2-methylpyrimidin-4-amine
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-methyl-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.737127
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5201695
• LogD (pH = 7.4): -0.5198269
• Log P: -0.5198206
• 摩尔折射率: 95.9648 cm^3
• 极化性: 31.89835 Å^3
• 极化表面积: 99.0 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: 6
• 质子供体: 1
• Log P: -0.3
• LOG S: -3.02
• 极化表面积: 99.0 Å^2
• 可自由旋转的化学键: 6