5-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-(4-methylphenyl)pyrimidin-5-yl}pyridin-2-amine

• ChemBase编号: 735816
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(nc(c(cn1)c1cnc(N)cc1)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)c1ccc(nc1)N
• InChI: InChI=1S/C22H25N5O/c1-14-4-6-17(7-5-14)21-19(18-8-9-20(23)24-10-18)11-25-22(26-21)27-12-15(2)28-16(3)13-27/h4-11,15-16H,12-13H2,1-3H3,(H2,23,24)/t15-,16+
• InChIKey: MBNGFWZBNINSJX-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-(4-methylphenyl)pyrimidin-5-yl}pyridin-2-amine
• IUPAC传统名: 5-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-(4-methylphenyl)pyrimidin-5-yl}pyridin-2-amine
• 别名: 5-[2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-4-(4-methylphenyl)pyrimidin-5-yl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5001035
• LogD (pH = 7.4): 4.1689615
• Log P: 4.1927967
• 摩尔折射率: 112.8076 cm^3
• 极化性: 44.650574 Å^3
• 极化表面积: 77.16 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: 1
• Log P: 3.56
• LOG S: -4.97
• 极化表面积: 77.16 Å^2
• 可自由旋转的化学键: 3