2-{1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-1,4-diazepan-6-yl}acetic acid

• ChemBase编号: 730130
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: n1c(nc(cc1N1CC(CC(=O)O)CNCC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCNCC(C1)CC(=O)O
• InChI: InChI=1S/C17H27N5O3/c1-2-14-10-15(20-17(19-14)21-5-7-25-8-6-21)22-4-3-18-11-13(12-22)9-16(23)24/h10,13,18H,2-9,11-12H2,1H3,(H,23,24)
• InChIKey: VYLVRSLDAPQXRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-1,4-diazepan-6-yl}acetic acid
• IUPAC传统名: {1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-1,4-diazepan-6-yl}acetic acid
• 别名: [1-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.5143783
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.8038013
• LogD (pH = 7.4): -1.4739237
• Log P: -1.2564225
• 摩尔折射率: 96.4355 cm^3
• 极化性: 35.999886 Å^3
• 极化表面积: 90.82 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: 2
• Log P: 1.08
• LOG S: -4.74
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 5