N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 406814
• 分子式: C16H20N4
• 平均质量: 268.3568
• 单一同位素质量: 268.16879666
• SMILES: c1(c2c(nc(cc2C)C)ncn1)N[C@H]1[C@@H]2C[C@H](C1)CC2
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N[C@@H]1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C16H20N4/c1-9-5-10(2)19-15-14(9)16(18-8-17-15)20-13-7-11-3-4-12(13)6-11/h5,8,11-13H,3-4,6-7H2,1-2H3,(H,17,18,19,20)/t11-,12+,13-/m1/s1
• InChIKey: KBXOFGHBDOKMPR-FRRDWIJNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[(1S*,2R*,4R*)-bicyclo[2.2.1]hept-2-yl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.078745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7768726
• LogD (pH = 7.4): 2.7872558
• Log P: 2.7873898
• 摩尔折射率: 81.9876 cm^3
• 极化性: 30.586336 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.71
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 2