4-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1,4-oxazepan-6-ol

• ChemBase编号: 381360
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: n1c(c(c(nc1N1CCCC1)C)C)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)c1nc(nc(c1C)C)N1CCCC1
• InChI: InChI=1S/C15H24N4O2/c1-11-12(2)16-15(18-5-3-4-6-18)17-14(11)19-7-8-21-10-13(20)9-19/h13,20H,3-10H2,1-2H3
• InChIKey: BHCKZQFDIPHXCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1,4-oxazepan-6-ol
• 别名: 4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.081312
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.13763052
• LogD (pH = 7.4): 1.4631594
• Log P: 1.7408204
• 摩尔折射率: 84.0497 cm^3
• 极化性: 30.794691 Å^3

Provided by Chembridge

• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.6