4-{1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-yl}-2-methyl-1,4-oxazepane

• ChemBase编号: 369434
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: n1c(nc(cc1N1CCC(N2CC(OCCC2)C)CC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCC(CC1)N1CCCOC(C1)C
• InChI: InChI=1S/C21H35N5O2/c1-3-18-15-20(23-21(22-18)25-10-13-27-14-11-25)24-8-5-19(6-9-24)26-7-4-12-28-17(2)16-26/h15,17,19H,3-14,16H2,1-2H3
• InChIKey: GIYYKHVMFJVXFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.4300222
• LogD (pH = 7.4): 0.35425675
• Log P: 2.4373128
• 摩尔折射率: 113.9417 cm^3
• 极化性: 42.771534 Å^3
• 极化表面积: 53.96 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: 0
• Log P: 3.59
• LOG S: -4.1
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 4