N-[(1-methanesulfonylpiperidin-3-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 664265
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: S(=O)(=O)(N1CC(CNc2c3c(nc(cc3C)C)ncn2)CCC1)C
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H23N5O2S/c1-11-7-12(2)20-16-14(11)15(18-10-19-16)17-8-13-5-4-6-21(9-13)24(3,22)23/h7,10,13H,4-6,8-9H2,1-3H3,(H,17,18,19,20)
• InChIKey: VGIHFTBIPUFUKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• 别名: 5,7-dimethyl-N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.880028
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.484276
• LogD (pH = 7.4): 0.4951778
• Log P: 0.49531862
• 摩尔折射率: 96.3989 cm^3
• 极化性: 36.64061 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.87
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 3