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

• ChemBase编号: 423177
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: n1c(nc(cc1N1CCN(C(=O)COC)CCC1)CC)N1CCOCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)c1cc(CC)nc(n1)N1CCOCC1
• InChI: InChI=1S/C18H29N5O3/c1-3-15-13-16(20-18(19-15)23-9-11-26-12-10-23)21-5-4-6-22(8-7-21)17(24)14-25-2/h13H,3-12,14H2,1-2H3
• InChIKey: DUAVTDOFKUXRJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.824701
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.5222041
• LogD (pH = 7.4): 0.8051612
• Log P: 1.1123244
• 摩尔折射率: 101.772 cm^3
• 极化性: 37.70112 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.61
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5