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

• ChemBase编号: 575952
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(nc([nH]c(=O)c1)c1cc(CN2CC(CCC2)C)ccc1)c1nccnc1C
• Canonical SMILES: CC1CCCN(C1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1nccnc1C
• InChI: InChI=1S/C22H25N5O/c1-15-5-4-10-27(13-15)14-17-6-3-7-18(11-17)22-25-19(12-20(28)26-22)21-16(2)23-8-9-24-21/h3,6-9,11-12,15H,4-5,10,13-14H2,1-2H3,(H,25,26,28)
• InChIKey: XEDABRKINOCJMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.737501
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3578029
• LogD (pH = 7.4): 0.1867183
• Log P: 1.2892017
• 摩尔折射率: 110.7653 cm^3
• 极化性: 41.968834 Å^3
• 极化表面积: 70.48 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: 2.54
• LOG S: -4.11
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4