5-(2-methyl-1,4-oxazepane-4-carbonyl)-2-(pyridin-3-yl)pyrimidin-4-ol

• ChemBase编号: 585807
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(C(=O)N2CC(OCCC2)C)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: CC1OCCCN(C1)C(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C16H18N4O3/c1-11-10-20(6-3-7-23-11)16(22)13-9-18-14(19-15(13)21)12-4-2-5-17-8-12/h2,4-5,8-9,11H,3,6-7,10H2,1H3,(H,18,19,21)
• InChIKey: CCDPIEPAPQBJLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methyl-1,4-oxazepane-4-carbonyl)-2-(pyridin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 5-(2-methyl-1,4-oxazepane-4-carbonyl)-2-(pyridin-3-yl)pyrimidin-4-ol
• 别名: 5-[(2-methyl-1,4-oxazepan-4-yl)carbonyl]-2-pyridin-3-ylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.740746
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5930482
• LogD (pH = 7.4): 1.6007292
• Log P: 1.6010245
• 摩尔折射率: 95.5014 cm^3
• 极化性: 32.404743 Å^3
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.63
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 2