2-{4-[(2-aminopyridin-3-yl)methyl]morpholin-3-yl}-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 445608
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(Cc2c(nccc2)N)C(CC(=O)NCc2ncccc2)COCC1
• Canonical SMILES: O=C(CC1COCCN1Cc1cccnc1N)NCc1ccccn1
• InChI: InChI=1S/C18H23N5O2/c19-18-14(4-3-7-21-18)12-23-8-9-25-13-16(23)10-17(24)22-11-15-5-1-2-6-20-15/h1-7,16H,8-13H2,(H2,19,21)(H,22,24)
• InChIKey: JNRFZUCZVQTANB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-aminopyridin-3-yl)methyl]morpholin-3-yl}-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-{4-[(2-aminopyridin-3-yl)methyl]morpholin-3-yl}-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-{4-[(2-amino-3-pyridinyl)methyl]-3-morpholinyl}-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.115802
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.079789
• LogD (pH = 7.4): -0.030551393
• Log P: 0.023770427
• 摩尔折射率: 95.6388 cm^3
• 极化性: 36.69551 Å^3
• 极化表面积: 93.37 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: -1.14
• LOG S: -0.73
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 6