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

• ChemBase编号: 679756
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(Cc2oc(cc2)CCC)CC1
• Canonical SMILES: CCCc1ccc(o1)CN1CCN(CC1)c1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C16H23N5O2/c1-2-3-12-4-5-13(23-12)11-20-6-8-21(9-7-20)14-10-15(22)19-16(17)18-14/h4-5,10H,2-3,6-9,11H2,1H3,(H3,17,18,19,22)
• InChIKey: NHVZASAPTLGRIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 91.39 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -2.98

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.058472
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.36495027
• LogD (pH = 7.4): 1.1413196
• Log P: 1.2432256
• 摩尔折射率: 98.4821 cm^3
• 极化性: 33.27084 Å^3
• 极化表面积: 87.1 Å^2