N-(furan-3-ylmethyl)-5-methanesulfonyl-N-methyl-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 839607
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)N(Cc1cocc1)C)C1CNCCC1
• Canonical SMILES: CN(c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)Cc1cocc1
• InChI: InChI=1S/C16H22N4O3S/c1-20(10-12-5-7-23-11-12)16-18-9-14(24(2,21)22)15(19-16)13-4-3-6-17-8-13/h5,7,9,11,13,17H,3-4,6,8,10H2,1-2H3
• InChIKey: OIYIIZTWOAECKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-5-methanesulfonyl-N-methyl-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-(furan-3-ylmethyl)-5-methanesulfonyl-N-methyl-4-(piperidin-3-yl)pyrimidin-2-amine
• 别名: N-(3-furylmethyl)-N-methyl-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 19.604477
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.201835
• LogD (pH = 7.4): -0.9462328
• Log P: 0.932448
• 摩尔折射率: 93.0956 cm^3
• 极化性: 35.773113 Å^3
• 极化表面积: 88.33 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: 6
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.7
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5