2-{4-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]morpholin-3-yl}acetamide

• ChemBase编号: 715791
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: C(=O)(c1c(nc(N2CCN(CC2)C)nc1)C)N1C(CC(=O)N)COCC1
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N1CCOCC1CC(=O)N
• InChI: InChI=1S/C17H26N6O3/c1-12-14(10-19-17(20-12)22-5-3-21(2)4-6-22)16(25)23-7-8-26-11-13(23)9-15(18)24/h10,13H,3-9,11H2,1-2H3,(H2,18,24)
• InChIKey: STNJCNUNPIYKPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]morpholin-3-yl}acetamide
• IUPAC传统名: 2-{4-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]morpholin-3-yl}acetamide
• 别名: 2-(4-{[4-methyl-2-(4-methyl-1-piperazinyl)-5-pyrimidinyl]carbonyl}-3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.40653
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.8065984
• LogD (pH = 7.4): -1.3371341
• Log P: -1.1376325
• 摩尔折射率: 97.9612 cm^3
• 极化性: 36.584373 Å^3
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.62
• LOG S: -1.77
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 4