N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-2-[4-(pyrrolidine-1-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 439351
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: C(=O)(N1C(CC(=O)N(Cc2cnc(nc2)N)C)COCC1)N1CCCC1
• Canonical SMILES: CN(C(=O)CC1COCCN1C(=O)N1CCCC1)Cc1cnc(nc1)N
• InChI: InChI=1S/C17H26N6O3/c1-21(11-13-9-19-16(18)20-10-13)15(24)8-14-12-26-7-6-23(14)17(25)22-4-2-3-5-22/h9-10,14H,2-8,11-12H2,1H3,(H2,18,19,20)
• InChIKey: LIOOVNZOUBBGBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-2-[4-(pyrrolidine-1-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-2-[4-(pyrrolidine-1-carbonyl)morpholin-3-yl]acetamide
• 别名: N-[(2-amino-5-pyrimidinyl)methyl]-N-methyl-2-[4-(1-pyrrolidinylcarbonyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.58004
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2182267
• LogD (pH = 7.4): -1.2158673
• Log P: -1.2158371
• 摩尔折射率: 97.338 cm^3
• 极化性: 36.48749 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: 5
• 质子供体: 1
• Log P: -1.34
• LOG S: -2.01
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 4