N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-methanesulfonylpiperidin-4-amine

• ChemBase编号: 615482
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: S(=O)(=O)(N1CCC(Nc2c3c(nc(cc3C)C)ncn2)CC1)C
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H21N5O2S/c1-10-8-11(2)18-14-13(10)15(17-9-16-14)19-12-4-6-20(7-5-12)23(3,21)22/h8-9,12H,4-7H2,1-3H3,(H,16,17,18,19)
• InChIKey: YBDBIKHGODYRRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.122847
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.017385034
• LogD (pH = 7.4): -0.006973249
• Log P: -0.006838842
• 摩尔折射率: 91.6797 cm^3
• 极化性: 34.804768 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.47
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 2