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

• ChemBase编号: 514333
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: n1c([nH]c(=O)cc1C(C)C)c1ccc(CN2C(CCCO)CCCC2)cc1
• Canonical SMILES: OCCCC1CCCCN1Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C(C)C
• InChI: InChI=1S/C22H31N3O2/c1-16(2)20-14-21(27)24-22(23-20)18-10-8-17(9-11-18)15-25-12-4-3-6-19(25)7-5-13-26/h8-11,14,16,19,26H,3-7,12-13,15H2,1-2H3,(H,23,24,27)
• InChIKey: YGZRGIXTGWWFCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.815966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14511982
• LogD (pH = 7.4): 1.2864244
• Log P: 2.4614418
• 摩尔折射率: 110.9921 cm^3
• 极化性: 42.160767 Å^3
• 极化表面积: 64.93 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: 2
• Log P: 2.85
• LOG S: -4.33
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7