2-methyl-2-[2-(2-methyl-1,4-oxazepan-4-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]propanoic acid

• ChemBase编号: 394003
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CC(OCCC1)C)N1CCOCC1
• Canonical SMILES: CC1OCCCN(C1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H28N4O4/c1-13-12-22(5-4-8-26-13)17-19-11-14(18(2,3)16(23)24)15(20-17)21-6-9-25-10-7-21/h11,13H,4-10,12H2,1-3H3,(H,23,24)
• InChIKey: ITUZMGHQIPVBGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-[2-(2-methyl-1,4-oxazepan-4-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]propanoic acid
• IUPAC传统名: 2-methyl-2-[2-(2-methyl-1,4-oxazepan-4-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]propanoic acid
• 别名: 2-methyl-2-[2-(2-methyl-1,4-oxazepan-4-yl)-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6825004
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.6156083
• LogD (pH = 7.4): -0.15780778
• Log P: 0.6438008
• 摩尔折射率: 99.6553 cm^3
• 极化性: 37.101795 Å^3
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.61
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 4