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

• ChemBase编号: 507682
• 分子式: C17H24N4O2S2
• 平均质量: 380.52806
• 单一同位素质量: 380.13406803
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)N(Cc1c(ccs1)C)C)C1CNCCC1
• Canonical SMILES: CN(c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)Cc1sccc1C
• InChI: InChI=1S/C17H24N4O2S2/c1-12-6-8-24-14(12)11-21(2)17-19-10-15(25(3,22)23)16(20-17)13-5-4-7-18-9-13/h6,8,10,13,18H,4-5,7,9,11H2,1-3H3
• InChIKey: NBEDDUKISIFEND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.604376
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9157515
• LogD (pH = 7.4): 0.33993676
• Log P: 2.2185054
• 摩尔折射率: 102.5133 cm^3
• 极化性: 39.307835 Å^3
• 极化表面积: 75.19 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.76
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5