4-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 758314
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1c(nc(cc1N1CC(CN2CCCC2)(O)COCC1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H33N5O2/c1-2-17-13-18(22-19(21-17)24-9-5-6-10-24)25-11-12-27-16-20(26,15-25)14-23-7-3-4-8-23/h13,26H,2-12,14-16H2,1H3
• InChIKey: RWVZWAGRQQPCCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.266991
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.568991
• LogD (pH = 7.4): 0.25555435
• Log P: 2.2761455
• 摩尔折射率: 109.0851 cm^3
• 极化性: 40.860996 Å^3
• 极化表面积: 64.96 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: 1
• Log P: 2.82
• LOG S: -2.77
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 5