N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-{4-[2-(pyrrolidin-1-yl)acetyl]morpholin-3-yl}acetamide

• ChemBase编号: 778403
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1(C(=O)CN2CCCC2)C(CC(=O)NCc2nc(cc(n2)C)C)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)CN1CCCC1)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H29N5O3/c1-14-9-15(2)22-17(21-14)11-20-18(25)10-16-13-27-8-7-24(16)19(26)12-23-5-3-4-6-23/h9,16H,3-8,10-13H2,1-2H3,(H,20,25)
• InChIKey: ANLQQBPNTHLZDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-{4-[2-(pyrrolidin-1-yl)acetyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-{4-[2-(pyrrolidin-1-yl)acetyl]morpholin-3-yl}acetamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-2-[4-(1-pyrrolidinylacetyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.259946
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0184462
• LogD (pH = 7.4): -1.2611414
• Log P: -0.6481913
• 摩尔折射率: 101.4475 cm^3
• 极化性: 39.221756 Å^3
• 极化表面积: 87.66 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: 6
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.32
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6