N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 639556
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(nc(nc2c1cccn2)C)N[C@@H]1[C@@H](OCc2ccccc2)CCCC1
• Canonical SMILES: Cc1nc(N[C@H]2CCCC[C@@H]2OCc2ccccc2)c2c(n1)nccc2
• InChI: InChI=1S/C21H24N4O/c1-15-23-20-17(10-7-13-22-20)21(24-15)25-18-11-5-6-12-19(18)26-14-16-8-3-2-4-9-16/h2-4,7-10,13,18-19H,5-6,11-12,14H2,1H3,(H,22,23,24,25)/t18-,19-/m0/s1
• InChIKey: LMJRHJGMOLYKRH-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.752401
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.223122
• LogD (pH = 7.4): 4.223186
• Log P: 4.223187
• 摩尔折射率: 105.0876 cm^3
• 极化性: 39.841805 Å^3
• 极化表面积: 59.93 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: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.51
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5