N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 731346
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCCSCc1oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNc1ncnc2c1c(C)cc(n2)C)C
• InChI: InChI=1S/C19H25N5OS/c1-13-9-14(2)23-19-17(13)18(21-12-22-19)20-7-8-26-11-16-6-5-15(25-16)10-24(3)4/h5-6,9,12H,7-8,10-11H2,1-4H3,(H,20,21,22,23)
• InChIKey: NPVDHKMOBICCPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.533245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12044881
• LogD (pH = 7.4): 1.6606662
• Log P: 2.4232233
• 摩尔折射率: 111.1092 cm^3
• 极化性: 41.241314 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.89
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 8