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

• ChemBase编号: 361828
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NC(c1cn(nc1)C)C)N1CCOCC1
• Canonical SMILES: Cn1ncc(c1)C(Nc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C)C
• InChI: InChI=1S/C18H26N6O3/c1-12(13-9-20-23(4)11-13)21-17-19-10-14(18(2,3)16(25)26)15(22-17)24-5-7-27-8-6-24/h9-12H,5-8H2,1-4H3,(H,25,26)(H,19,21,22)
• InChIKey: LGWLERCGNXIPHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-(2-{[1-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)propanoic acid
• IUPAC传统名: 2-methyl-2-(2-{[1-(1-methylpyrazol-4-yl)ethyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)propanoic acid
• 别名: 2-methyl-2-(2-{[1-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}-4-morpholin-4-ylpyrimidin-5-yl)propanoic acid

理论计算性质

JChem

• 摩尔折射率: 114.9966 cm^3
• 极化性: 37.930466 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.6453097
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.28903398
• LogD (pH = 7.4): -0.3818478
• Log P: 0.31107873

Provided by Chembridge

• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.35