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

• ChemBase编号: 444954
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: c1(nc(cc(=O)[nH]1)C(C)C)c1c(CN2CCC(CC2)C(C)C)cccc1
• Canonical SMILES: O=c1[nH]c(nc(c1)C(C)C)c1ccccc1CN1CCC(CC1)C(C)C
• InChI: InChI=1S/C22H31N3O/c1-15(2)17-9-11-25(12-10-17)14-18-7-5-6-8-19(18)22-23-20(16(3)4)13-21(26)24-22/h5-8,13,15-17H,9-12,14H2,1-4H3,(H,23,24,26)
• InChIKey: YNFYGNBRYLWVLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.808939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9569261
• LogD (pH = 7.4): 2.4391534
• Log P: 3.59816
• 摩尔折射率: 109.2178 cm^3
• 极化性: 41.55908 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 4.41
• LOG S: -5.54
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5