4-(2,6-dimethylpyridin-3-yl)-N-[(1R,2S)-2-phenylcyclopropyl]pyrimidin-2-amine

• ChemBase编号: 747545
• 分子式: C20H20N4
• 平均质量: 316.3996
• 单一同位素质量: 316.16879666
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)Nc1nc(c2c(nc(cc2)C)C)ccn1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C20H20N4/c1-13-8-9-16(14(2)22-13)18-10-11-21-20(23-18)24-19-12-17(19)15-6-4-3-5-7-15/h3-11,17,19H,12H2,1-2H3,(H,21,23,24)/t17-,19+/m0/s1
• InChIKey: IPDVIWCEQJBFDH-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-[(1R,2S)-2-phenylcyclopropyl]pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-[(1R,2S)-2-phenylcyclopropyl]pyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-[(1R*,2S*)-2-phenylcyclopropyl]pyrimidin-2-amine

理论计算性质

JChem

• LogD (pH = 7.4): 3.2323642
• Log P: 3.2437844
• 摩尔折射率: 96.4302 cm^3
• 极化性: 37.62806 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.8301525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7535665

Provided by Chembridge

• Log P: 3.47
• LOG S: -4.47
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1