2-methyl-2-[2-(3-methylpiperidin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]propanoic acid

• ChemBase编号: 679602
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CC(CCC1)C)N1CCOCC1
• Canonical SMILES: CC1CCCN(C1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H28N4O3/c1-13-5-4-6-22(12-13)17-19-11-14(18(2,3)16(23)24)15(20-17)21-7-9-25-10-8-21/h11,13H,4-10,12H2,1-3H3,(H,23,24)
• InChIKey: RSTRSMQXZZDCDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-[2-(3-methylpiperidin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]propanoic acid
• IUPAC传统名: 2-methyl-2-[2-(3-methylpiperidin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]propanoic acid
• 别名: 2-methyl-2-[2-(3-methylpiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7555425
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5784532
• LogD (pH = 7.4): 0.82162136
• Log P: 1.6066812
• 摩尔折射率: 97.9102 cm^3
• 极化性: 36.375507 Å^3
• 极化表面积: 78.79 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: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.47
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4