2-amino-6-{4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 530420
• 分子式: C14H19N7O2
• 平均质量: 317.34636
• 单一同位素质量: 317.16002288
• SMILES: n1c(cc(=O)[nH]c1N)N1CCC(Nc2ncnc(c2)OC)CC1
• Canonical SMILES: COc1ncnc(c1)NC1CCN(CC1)c1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C14H19N7O2/c1-23-13-6-10(16-8-17-13)18-9-2-4-21(5-3-9)11-7-12(22)20-14(15)19-11/h6-9H,2-5H2,1H3,(H,16,17,18)(H3,15,19,20,22)
• InChIKey: DGLSPUXXRMFWSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.053751
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.24845235
• LogD (pH = 7.4): -0.0916149
• Log P: -0.080639794
• 摩尔折射率: 96.6231 cm^3
• 极化性: 31.361826 Å^3
• 极化表面积: 117.76 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: 3
• Log P: 0.7
• LOG S: -2.12
• 极化表面积: 122.05 Å^2
• 可自由旋转的化学键: 4