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

• ChemBase编号: 632593
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN2CCCOCC2)cc1
• Canonical SMILES: O=c1[nH]c(nc(c1)c1cccnc1)c1ccc(cc1)CN1CCOCCC1
• InChI: InChI=1S/C21H22N4O2/c26-20-13-19(18-3-1-8-22-14-18)23-21(24-20)17-6-4-16(5-7-17)15-25-9-2-11-27-12-10-25/h1,3-8,13-14H,2,9-12,15H2,(H,23,24,26)
• InChIKey: VFGQJBPXEZPBRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.114819
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5154843
• LogD (pH = 7.4): 0.2500948
• Log P: 0.8942139
• 摩尔折射率: 106.029 cm^3
• 极化性: 39.940857 Å^3
• 极化表面积: 66.82 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: 1.28
• LOG S: -2.94
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4