2-methyl-2-[4-(morpholin-4-yl)-2-{[1-(pyridin-3-yl)propan-2-yl]amino}pyrimidin-5-yl]propanoic acid

• ChemBase编号: 424138
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NC(Cc1cnccc1)C)N1CCOCC1
• Canonical SMILES: CC(Nc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C)Cc1cccnc1
• InChI: InChI=1S/C20H27N5O3/c1-14(11-15-5-4-6-21-12-15)23-19-22-13-16(20(2,3)18(26)27)17(24-19)25-7-9-28-10-8-25/h4-6,12-14H,7-11H2,1-3H3,(H,26,27)(H,22,23,24)
• InChIKey: QUHVTCDPHLTLLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-[4-(morpholin-4-yl)-2-{[1-(pyridin-3-yl)propan-2-yl]amino}pyrimidin-5-yl]propanoic acid
• IUPAC传统名: 2-methyl-2-[4-(morpholin-4-yl)-2-{[1-(pyridin-3-yl)propan-2-yl]amino}pyrimidin-5-yl]propanoic acid
• 别名: 2-methyl-2-{2-[(1-methyl-2-pyridin-3-ylethyl)amino]-4-morpholin-4-ylpyrimidin-5-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8028448
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.738061
• LogD (pH = 7.4): 0.34679142
• Log P: 0.8487032
• 摩尔折射率: 108.6913 cm^3
• 极化性: 40.19193 Å^3
• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.39
• LOG S: -0.65
• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 7