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

• ChemBase编号: 692371
• 分子式: C19H28N6O3
• 平均质量: 388.46402
• 单一同位素质量: 388.22228879
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NCc1n(ccn1)C(C)C)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)NCc1nccn1C(C)C)(C)C
• InChI: InChI=1S/C19H28N6O3/c1-13(2)25-6-5-20-15(25)12-22-18-21-11-14(19(3,4)17(26)27)16(23-18)24-7-9-28-10-8-24/h5-6,11,13H,7-10,12H2,1-4H3,(H,26,27)(H,21,22,23)
• InChIKey: JAEVHCYTMISZQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-[4-(morpholin-4-yl)-2-({[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}amino)pyrimidin-5-yl]propanoic acid
• IUPAC传统名: 2-(2-{[(1-isopropylimidazol-2-yl)methyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid
• 别名: 2-(2-{[(1-isopropyl-1H-imidazol-2-yl)methyl]amino}-4-morpholin-4-ylpyrimidin-5-yl)-2-methylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.550916
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.013249314
• LogD (pH = 7.4): -0.15086459
• Log P: 0.23023461
• 摩尔折射率: 108.0203 cm^3
• 极化性: 39.76916 Å^3
• 极化表面积: 105.4 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: 0.01
• LOG S: -2.96
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 7