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

• ChemBase编号: 335969
• 分子式: C14H20N8O
• 平均质量: 316.3616
• 单一同位素质量: 316.1760073
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(c2nc(ccn2)NCC)CC1
• Canonical SMILES: CCNc1ccnc(n1)N1CCN(CC1)c1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C14H20N8O/c1-2-16-10-3-4-17-14(18-10)22-7-5-21(6-8-22)11-9-12(23)20-13(15)19-11/h3-4,9H,2,5-8H2,1H3,(H,16,17,18)(H3,15,19,20,23)
• InChIKey: PDAATXLOJHBQND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.054318
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.3825562
• LogD (pH = 7.4): 0.4070817
• Log P: 0.44652522
• 摩尔折射率: 99.5686 cm^3
• 极化性: 31.800936 Å^3
• 极化表面积: 111.77 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: 4
• 质子供体: 3
• Log P: 0.35
• LOG S: -3.11
• 极化表面积: 116.06 Å^2
• 可自由旋转的化学键: 4