N-methyl-2-(1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-3-oxopiperazin-2-yl)acetamide

• ChemBase编号: 422150
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1cnc(nc1)N1CCOCC1
• Canonical SMILES: CNC(=O)CC1N(CCNC1=O)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C16H24N6O3/c1-17-14(23)8-13-15(24)18-2-3-22(13)11-12-9-19-16(20-10-12)21-4-6-25-7-5-21/h9-10,13H,2-8,11H2,1H3,(H,17,23)(H,18,24)
• InChIKey: YGGNNZFGFGGYJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-3-oxopiperazin-2-yl)acetamide
• IUPAC传统名: N-methyl-2-(1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-3-oxopiperazin-2-yl)acetamide
• 别名: N-methyl-2-{1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3-oxopiperazin-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.468484
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6810819
• LogD (pH = 7.4): -1.3792608
• Log P: -1.3736608
• 摩尔折射率: 92.7968 cm^3
• 极化性: 35.030067 Å^3
• 极化表面积: 99.69 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: 6
• 质子供体: 2
• Log P: -2.38
• LOG S: -1.02
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 5