4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 471207
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H30N4O2/c1-15-11-17(16-5-4-6-16)21-18(20-15)23-9-10-25-14-19(24,13-23)12-22-7-2-3-8-22/h11,16,24H,2-10,12-14H2,1H3
• InChIKey: BKMAJARIUKJRBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.264069
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4182353
• LogD (pH = 7.4): 0.20488407
• Log P: 1.8230458
• 摩尔折射率: 98.7668 cm^3
• 极化性: 37.80284 Å^3
• 极化表面积: 61.72 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: 3.11
• LOG S: -2.81
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4