4,6-dimethyl-1-{3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 346538
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1CCN(CC2OCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CC1CCCO1)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H28N4O3/c1-14-12-15(2)22(18(24)19-14)6-5-17(23)21-9-7-20(8-10-21)13-16-4-3-11-25-16/h12,16H,3-11,13H2,1-2H3
• InChIKey: JLQCYJRRSBVYTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-{3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-{3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl}pyrimidin-2-one
• 别名: 4,6-dimethyl-1-{3-oxo-3-[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]propyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9061109
• LogD (pH = 7.4): -0.50552213
• Log P: -0.3434684
• 摩尔折射率: 96.9755 cm^3
• 极化性: 36.84344 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.38
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5