5-{2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 313267
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(c(=O)[nH]cnc1)CC(=O)N1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)Cc1cnc[nH]c1=O
• InChI: InChI=1S/C16H25N5O2/c1-19-4-2-14(3-5-19)20-6-8-21(9-7-20)15(22)10-13-11-17-12-18-16(13)23/h11-12,14H,2-10H2,1H3,(H,17,18,23)
• InChIKey: BIVHZUKBYUYTJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl}-3H-pyrimidin-4-one
• 别名: 5-{2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.570363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.524937
• LogD (pH = 7.4): -3.2660277
• Log P: -2.012571
• 摩尔折射率: 88.5995 cm^3
• 极化性: 33.98558 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.82
• LOG S: -2.14
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3