1-{4-methyl-2-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrimidin-5-yl}ethan-1-one

• ChemBase编号: 471234
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(nc(c(cn1)C(=O)C)C)N1CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCN(CC1)c1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C16H23N5O3/c1-12-14(13(2)22)11-17-15(18-12)19-3-5-20(6-4-19)16(23)21-7-9-24-10-8-21/h11H,3-10H2,1-2H3
• InChIKey: GZDPZXKZUBPNHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-methyl-2-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrimidin-5-yl}ethan-1-one
• IUPAC传统名: 1-{4-methyl-2-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrimidin-5-yl}ethanone
• 别名: 1-{4-methyl-2-[4-(morpholin-4-ylcarbonyl)piperazin-1-yl]pyrimidin-5-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.752922
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.50636214
• LogD (pH = 7.4): -0.5051129
• Log P: -0.5050969
• 摩尔折射率: 89.9571 cm^3
• 极化性: 33.413826 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.73
• LOG S: -3.08
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2