(4-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-1,4-oxazepan-6-yl)methanol

• ChemBase编号: 449281
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(ncc(CN2CC(COCC2)CO)cn1)N1CCCC1
• Canonical SMILES: OCC1COCCN(C1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C15H24N4O2/c20-11-14-10-18(5-6-21-12-14)9-13-7-16-15(17-8-13)19-3-1-2-4-19/h7-8,14,20H,1-6,9-12H2
• InChIKey: ZBVPNVOCRDPYKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.358562
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.389263
• LogD (pH = 7.4): 0.10992653
• Log P: 0.32894295
• 摩尔折射率: 83.1048 cm^3
• 极化性: 31.324753 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: 0.8
• LOG S: -1.01
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4