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

• ChemBase编号: 816536
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N(CC1CCOCC1)C)N1CCOCC1
• Canonical SMILES: CN(c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C)CC1CCOCC1
• InChI: InChI=1S/C19H30N4O4/c1-19(2,17(24)25)15-12-20-18(21-16(15)23-6-10-27-11-7-23)22(3)13-14-4-8-26-9-5-14/h12,14H,4-11,13H2,1-3H3,(H,24,25)
• InChIKey: PNQMKLKQRLPTHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.738797
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.7834367
• LogD (pH = 7.4): 0.051637992
• Log P: 0.8101129
• 摩尔折射率: 104.5901 cm^3
• 极化性: 38.93311 Å^3
• 极化表面积: 88.02 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: 1
• Log P: 1.43
• LOG S: -2.79
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 6