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

• ChemBase编号: 458662
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: S(=O)(=O)(N1CC(OCC1)CNc1c2c(nc(cc2C)C)ncn1)C
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H21N5O3S/c1-10-6-11(2)19-15-13(10)14(17-9-18-15)16-7-12-8-20(4-5-23-12)24(3,21)22/h6,9,12H,4-5,7-8H2,1-3H3,(H,16,17,18,19)
• InChIKey: GTFNVUDEMOHFIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.328259
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.18441655
• LogD (pH = 7.4): -0.17387
• Log P: -0.17373383
• 摩尔折射率: 92.9924 cm^3
• 极化性: 35.527153 Å^3
• 极化表面积: 97.31 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: 6
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.12
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 3