2-[2-(4-ethyl-1,4-diazepan-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid

• ChemBase编号: 652939
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CCN(CCC1)CC)N1CCOCC1
• Canonical SMILES: CCN1CCCN(CC1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C19H31N5O3/c1-4-22-6-5-7-24(9-8-22)18-20-14-15(19(2,3)17(25)26)16(21-18)23-10-12-27-13-11-23/h14H,4-13H2,1-3H3,(H,25,26)
• InChIKey: BQBUHJHDEJMDIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-ethyl-1,4-diazepan-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
• IUPAC传统名: 2-[2-(4-ethyl-1,4-diazepan-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
• 别名: 2-[2-(4-ethyl-1,4-diazepan-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.496643
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.6732501
• LogD (pH = 7.4): -0.42841294
• Log P: -0.41977897
• 摩尔折射率: 106.9607 cm^3
• 极化性: 39.73922 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.81
• LOG S: -5.57
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5