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

• ChemBase编号: 344483
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N(Cc1noc(c1)C)C)N1CCOCC1
• Canonical SMILES: Cc1onc(c1)CN(c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C)C
• InChI: InChI=1S/C18H25N5O4/c1-12-9-13(21-27-12)11-22(4)17-19-10-14(18(2,3)16(24)25)15(20-17)23-5-7-26-8-6-23/h9-10H,5-8,11H2,1-4H3,(H,24,25)
• InChIKey: QSVSOMBALMBQRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4895804
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.7160471
• LogD (pH = 7.4): -0.0578863
• Log P: 0.7420705
• 摩尔折射率: 101.9787 cm^3
• 极化性: 37.14666 Å^3
• 极化表面积: 104.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.48
• 极化表面积: 104.82 Å^2
• 可自由旋转的化学键: 6