1-{3-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 573495
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1CC(N(Cc2occc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H28N4O4/c1-15-12-16(2)24(20(27)21-15)7-5-19(26)23-9-8-22(17(13-23)6-10-25)14-18-4-3-11-28-18/h3-4,11-12,17,25H,5-10,13-14H2,1-2H3
• InChIKey: QVOSCSAENBWEQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{3-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{3-[4-(2-furylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.92172
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7129893
• LogD (pH = 7.4): -0.6167651
• Log P: -0.54771286
• 摩尔折射率: 106.5522 cm^3
• 极化性: 40.289234 Å^3
• 极化表面积: 89.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.82
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 7