6-(propan-2-yl)-2-{2-[(3-propoxypiperidin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 500820
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(nc(cc(=O)[nH]1)C(C)C)c1c(CN2CC(OCCC)CCC2)cccc1
• Canonical SMILES: CCCOC1CCCN(C1)Cc1ccccc1c1nc(cc(=O)[nH]1)C(C)C
• InChI: InChI=1S/C22H31N3O2/c1-4-12-27-18-9-7-11-25(15-18)14-17-8-5-6-10-19(17)22-23-20(16(2)3)13-21(26)24-22/h5-6,8,10,13,16,18H,4,7,9,11-12,14-15H2,1-3H3,(H,23,24,26)
• InChIKey: CCSNGTUGGGADML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(propan-2-yl)-2-{2-[(3-propoxypiperidin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-isopropyl-2-{2-[(3-propoxypiperidin-1-yl)methyl]phenyl}-3H-pyrimidin-4-one
• 别名: 6-isopropyl-2-{2-[(3-propoxypiperidin-1-yl)methyl]phenyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.201581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6965381
• LogD (pH = 7.4): 2.4119663
• Log P: 3.2896147
• 摩尔折射率: 110.9049 cm^3
• 极化性: 42.23464 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.78
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7