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

• ChemBase编号: 682715
• 分子式: C20H34N6O
• 平均质量: 374.52356
• 单一同位素质量: 374.27940974
• SMILES: n1c(nc(cc1N1CCC(N2CCCNCC2)CC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCC(CC1)N1CCNCCC1
• InChI: InChI=1S/C20H34N6O/c1-2-17-16-19(23-20(22-17)26-12-14-27-15-13-26)25-9-4-18(5-10-25)24-8-3-6-21-7-11-24/h16,18,21H,2-15H2,1H3
• InChIKey: SZEIJDXNAKSERF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -5.051659
• LogD (pH = 7.4): -1.6206989
• Log P: 1.7033098
• 摩尔折射率: 111.2038 cm^3
• 极化性: 41.7592 Å^3
• 极化表面积: 56.76 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: 2.35
• LOG S: -2.93
• 极化表面积: 56.76 Å^2
• 可自由旋转的化学键: 4