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

• ChemBase编号: 750403
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NCCC1OCCCC1)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)NCCC1CCCCO1)(C)C
• InChI: InChI=1S/C19H30N4O4/c1-19(2,17(24)25)15-13-21-18(20-7-6-14-5-3-4-10-27-14)22-16(15)23-8-11-26-12-9-23/h13-14H,3-12H2,1-2H3,(H,24,25)(H,20,21,22)
• InChIKey: FAHCBHWNKVGAID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7539206
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.6498023
• LogD (pH = 7.4): 0.031230606
• Log P: 0.6717927
• 摩尔折射率: 104.7829 cm^3
• 极化性: 38.933456 Å^3
• 极化表面积: 96.81 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: 0.27
• LOG S: -1.79
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 7