N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 371486
• 分子式: C19H30N4
• 平均质量: 314.4683
• 单一同位素质量: 314.24704698
• SMILES: c1(nc(ncc1CC)C)N1CCC(N[C@H]2[C@@H]3C[C@H](C2)CC3)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)N[C@@H]1C[C@H]2C[C@@H]1CC2)C
• InChI: InChI=1S/C19H30N4/c1-3-15-12-20-13(2)21-19(15)23-8-6-17(7-9-23)22-18-11-14-4-5-16(18)10-14/h12,14,16-18,22H,3-11H2,1-2H3/t14-,16+,18-/m1/s1
• InChIKey: VUBLIEHKGAQMDJ-UWWQBHOKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[(1S*,2R*,4R*)-bicyclo[2.2.1]hept-2-yl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59171695
• LogD (pH = 7.4): 0.32326728
• Log P: 3.4244149
• 摩尔折射率: 95.5186 cm^3
• 极化性: 36.488945 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.08
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4