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

• ChemBase编号: 420206
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NCC1CCOCC1)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)NCC1CCOCC1)(C)C
• InChI: InChI=1S/C18H28N4O4/c1-18(2,16(23)24)14-12-20-17(19-11-13-3-7-25-8-4-13)21-15(14)22-5-9-26-10-6-22/h12-13H,3-11H2,1-2H3,(H,23,24)(H,19,20,21)
• InChIKey: CNNUUANQJRVVEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.673655
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.14429338
• LogD (pH = 7.4): -0.47472963
• Log P: 0.16502476
• 摩尔折射率: 100.3553 cm^3
• 极化性: 37.10227 Å^3
• 极化表面积: 96.81 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: 6
• 质子供体: 2
• Log P: -0.22
• LOG S: -1.27
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 6