(2R,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)-5-(pyridin-4-yl)pyrimidin-2-yl]morpholine

• ChemBase编号: 325080
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(nc(c(cn1)c1ccncc1)c1ccc(cc1)C)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)c1ncc(c(n1)c1ccc(cc1)C)c1ccncc1
• InChI: InChI=1S/C22H24N4O/c1-15-4-6-19(7-5-15)21-20(18-8-10-23-11-9-18)12-24-22(25-21)26-13-16(2)27-17(3)14-26/h4-12,16-17H,13-14H2,1-3H3/t16-,17+
• InChIKey: HCXFKQUPTUCEBJ-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)-5-(pyridin-4-yl)pyrimidin-2-yl]morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)-5-(pyridin-4-yl)pyrimidin-2-yl]morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-[4-(4-methylphenyl)-5-pyridin-4-ylpyrimidin-2-yl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.380261
• LogD (pH = 7.4): 4.426635
• Log P: 4.427265
• 摩尔折射率: 107.7937 cm^3
• 极化性: 43.538216 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.8
• LOG S: -5.07
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 3