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

• ChemBase编号: 850012
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCc1cc(OC)ccc1)C1CNCCC1
• Canonical SMILES: COc1cccc(c1)CNc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C18H24N4O3S/c1-25-15-7-3-5-13(9-15)10-20-18-21-12-16(26(2,23)24)17(22-18)14-6-4-8-19-11-14/h3,5,7,9,12,14,19H,4,6,8,10-11H2,1-2H3,(H,20,21,22)
• InChIKey: JHMQTQYHCCKTDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.592743
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.135406
• LogD (pH = 7.4): -0.881089
• Log P: 0.9992655
• 摩尔折射率: 102.8106 cm^3
• 极化性: 39.557617 Å^3
• 极化表面积: 93.21 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: 2
• Log P: 0.52
• LOG S: -1.38
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 6