2-amino-6-(4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 323661
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(Cc2cnc(nc2)N2CCCCC2)CC1
• Canonical SMILES: Nc1nc(cc(=O)[nH]1)N1CCN(CC1)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C18H26N8O/c19-17-22-15(10-16(27)23-17)25-8-6-24(7-9-25)13-14-11-20-18(21-12-14)26-4-2-1-3-5-26/h10-12H,1-9,13H2,(H3,19,22,23,27)
• InChIKey: HRYGRSJJGJOQBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-6-(4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)-3H-pyrimidin-4-one
• 别名: 2-amino-6-{4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperazin-1-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.054969
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.3422875
• LogD (pH = 7.4): 0.74935746
• Log P: 0.8142445
• 摩尔折射率: 114.9974 cm^3
• 极化性: 38.79118 Å^3
• 极化表面积: 102.98 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: 2
• Log P: 0.89
• LOG S: -2.66
• 极化表面积: 107.27 Å^2
• 可自由旋转的化学键: 4