2-[4-(4-methylpyrimidine-5-carbonyl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 636051
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: C(=O)(c1c(ncnc1)C)N1CCN(CC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)CN1CCN(CC1)C(=O)c1cncnc1C
• InChI: InChI=1S/C16H23N5O2/c1-13-14(10-17-12-18-13)16(23)21-8-6-19(7-9-21)11-15(22)20-4-2-3-5-20/h10,12H,2-9,11H2,1H3
• InChIKey: XUYSIALRYVCFGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-methylpyrimidine-5-carbonyl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(4-methylpyrimidine-5-carbonyl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethanone
• 别名: 4-methyl-5-{[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4622571
• LogD (pH = 7.4): -1.1553202
• Log P: -1.149592
• 摩尔折射率: 87.4769 cm^3
• 极化性: 32.86921 Å^3
• 极化表面积: 69.64 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: 0
• Log P: -0.77
• LOG S: -2.17
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3