2-(4-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}phenyl)-6-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 629853
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN2CC(N3CCOCC3)C2)cc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccc(cc1)CN1CC(C1)N1CCOCC1)c1cccnc1
• InChI: InChI=1S/C23H25N5O2/c29-22-12-21(19-2-1-7-24-13-19)25-23(26-22)18-5-3-17(4-6-18)14-27-15-20(16-27)28-8-10-30-11-9-28/h1-7,12-13,20H,8-11,14-16H2,(H,25,26,29)
• InChIKey: JQWQGGBOKXSISV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}phenyl)-6-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}phenyl)-6-(pyridin-3-yl)-3H-pyrimidin-4-one
• 别名: 2-{4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl}-6-pyridin-3-ylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.052811
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.88056016
• LogD (pH = 7.4): 0.72526103
• Log P: 0.9165817
• 摩尔折射率: 116.8839 cm^3
• 极化性: 44.422455 Å^3
• 极化表面积: 70.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.38
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5