2-amino-6-{4-[4-(3-hydroxy-3-methylbutyl)benzoyl]piperazin-1-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 661956
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(C(=O)c2ccc(cc2)CCC(O)(C)C)CC1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCN(CC1)c1nc(N)[nH]c(=O)c1
• InChI: InChI=1S/C20H27N5O3/c1-20(2,28)8-7-14-3-5-15(6-4-14)18(27)25-11-9-24(10-12-25)16-13-17(26)23-19(21)22-16/h3-6,13,28H,7-12H2,1-2H3,(H3,21,22,23,26)
• InChIKey: BMUMXXGORITSEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-{4-[4-(3-hydroxy-3-methylbutyl)benzoyl]piperazin-1-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-6-{4-[4-(3-hydroxy-3-methylbutyl)benzoyl]piperazin-1-yl}-3H-pyrimidin-4-one
• 别名: 2-amino-6-{4-[4-(3-hydroxy-3-methylbutyl)benzoyl]-1-piperazinyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.053651
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0429331
• LogD (pH = 7.4): 1.1105042
• Log P: 1.1201863
• 摩尔折射率: 117.3745 cm^3
• 极化性: 40.18388 Å^3
• 极化表面积: 111.26 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: 4
• 质子供体: 3
• Log P: -0.03
• LOG S: -3.29
• 极化表面积: 115.55 Å^2
• 可自由旋转的化学键: 5