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

• ChemBase编号: 327625
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(nc(c(cn1)c1cncnc1)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)c1cncnc1
• InChI: InChI=1S/C21H23N5O/c1-14-4-6-17(7-5-14)20-19(18-8-22-13-23-9-18)10-24-21(25-20)26-11-15(2)27-16(3)12-26/h4-10,13,15-16H,11-12H2,1-3H3/t15-,16+
• InChIKey: YUGHQOVKPVCNQF-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7186236
• LogD (pH = 7.4): 3.7213917
• Log P: 3.721427
• 摩尔折射率: 106.6149 cm^3
• 极化性: 42.61817 Å^3
• 极化表面积: 64.03 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: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.26
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 3