2-methyl-2-[4-(morpholin-4-yl)-2-[(oxan-4-yl)amino]pyrimidin-5-yl]propanoic acid

• ChemBase编号: 833234
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NC1CCOCC1)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)NC1CCOCC1)(C)C
• InChI: InChI=1S/C17H26N4O4/c1-17(2,15(22)23)13-11-18-16(19-12-3-7-24-8-4-12)20-14(13)21-5-9-25-10-6-21/h11-12H,3-10H2,1-2H3,(H,22,23)(H,18,19,20)
• InChIKey: QDGVPUIVLABWDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-[4-(morpholin-4-yl)-2-[(oxan-4-yl)amino]pyrimidin-5-yl]propanoic acid
• IUPAC传统名: 2-methyl-2-[4-(morpholin-4-yl)-2-(oxan-4-ylamino)pyrimidin-5-yl]propanoic acid
• 别名: 2-methyl-2-[4-morpholin-4-yl-2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-5-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7409139
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.31274402
• LogD (pH = 7.4): -0.9556738
• Log P: -0.2900349
• 摩尔折射率: 95.5373 cm^3
• 极化性: 35.272358 Å^3
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.5
• LOG S: -0.93
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 5