2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]-6-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 520477
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1([nH]c(=O)cc(n1)CCn1nccc1)c1ccc(CN2CCCOCC2)cc1
• Canonical SMILES: O=c1cc(CCn2cccn2)nc([nH]1)c1ccc(cc1)CN1CCOCCC1
• InChI: InChI=1S/C21H25N5O2/c27-20-15-19(7-11-26-10-1-8-22-26)23-21(24-20)18-5-3-17(4-6-18)16-25-9-2-13-28-14-12-25/h1,3-6,8,10,15H,2,7,9,11-14,16H2,(H,23,24,27)
• InChIKey: GLSPVNVWKDMXMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]-6-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]-6-[2-(pyrazol-1-yl)ethyl]-3H-pyrimidin-4-one
• 别名: 2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]-6-[2-(1H-pyrazol-1-yl)ethyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.139777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4600648
• LogD (pH = 7.4): 0.30388543
• Log P: 0.95935977
• 摩尔折射率: 121.4311 cm^3
• 极化性: 41.18781 Å^3
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.62
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6