N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 428971
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)CC1N(C(C)C)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H27N5O3/c1-11(2)21-7-6-19-16(24)14(21)10-15(23)18-5-8-22-13(4)9-12(3)20-17(22)25/h9,11,14H,5-8,10H2,1-4H3,(H,18,23)(H,19,24)
• InChIKey: USVZAILAIWNQPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-2-(1-isopropyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.941613
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7099824
• LogD (pH = 7.4): -1.2817163
• Log P: -1.1056775
• 摩尔折射率: 95.5403 cm^3
• 极化性: 36.26492 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.77
• LOG S: -1.55
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6