{4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 452576
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C16H18N4O3/c21-10-12-9-20(4-5-23-11-12)16(22)14-7-18-15(19-8-14)13-2-1-3-17-6-13/h1-3,6-8,12,21H,4-5,9-11H2
• InChIKey: LCOPZSYNFVFWEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1,4-oxazepan-6-yl}methanol
• 别名: {4-[(2-pyridin-3-ylpyrimidin-5-yl)carbonyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357725
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5614094
• LogD (pH = 7.4): -0.55320054
• Log P: -0.5530946
• 摩尔折射率: 94.7725 cm^3
• 极化性: 32.415466 Å^3
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.61
• LOG S: -1.43
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 3