2-[4-(2-amino-3-cyano-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl)phenoxy]-N-tert-butylacetamide

• ChemBase编号: 409617
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c(nc2c(c1c1ccc(OCC(=O)NC(C)(C)C)cc1)CNCC2)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)OCC(=O)NC(C)(C)C)CNCC2
• InChI: InChI=1S/C21H25N5O2/c1-21(2,3)26-18(27)12-28-14-6-4-13(5-7-14)19-15(10-22)20(23)25-17-8-9-24-11-16(17)19/h4-7,24H,8-9,11-12H2,1-3H3,(H2,23,25)(H,26,27)
• InChIKey: KIAYGVARILZWGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-amino-3-cyano-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl)phenoxy]-N-tert-butylacetamide
• IUPAC传统名: 2-[4-(2-amino-3-cyano-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl)phenoxy]-N-tert-butylacetamide
• 别名: 2-[4-(2-amino-3-cyano-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl)phenoxy]-N-(tert-butyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.875999
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6645169
• LogD (pH = 7.4): -0.33173323
• Log P: 1.4434924
• 摩尔折射率: 108.8249 cm^3
• 极化性: 42.52568 Å^3
• 极化表面积: 113.06 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: 5
• 质子供体: 3
• Log P: 1.95
• LOG S: -3.9
• 极化表面积: 113.06 Å^2
• 可自由旋转的化学键: 5