2-(4-{5-amino-4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-3-yl}-2-methoxyphenoxy)acetamide

• ChemBase编号: 758170
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c12c(c(c(nc1C1CCN2CC1)N)C#N)c1cc(c(OCC(=O)N)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(=O)N)c1c(C#N)c(N)nc2c1N1CCC2CC1
• InChI: InChI=1S/C20H21N5O3/c1-27-15-8-12(2-3-14(15)28-10-16(22)26)17-13(9-21)20(23)24-18-11-4-6-25(7-5-11)19(17)18/h2-3,8,11H,4-7,10H2,1H3,(H2,22,26)(H2,23,24)
• InChIKey: YCCLLOQZOGBVCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-amino-4-cyano-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-trien-3-yl}-2-methoxyphenoxy)acetamide
• IUPAC传统名: 2-(4-{5-amino-4-cyano-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-trien-3-yl}-2-methoxyphenoxy)acetamide
• 别名: 2-[4-(6-amino-7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-8-yl)-2-methoxyphenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 14.232696
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.90175265
• LogD (pH = 7.4): 0.9158128
• Log P: 0.91599506
• 摩尔折射率: 105.3643 cm^3
• 极化性: 40.25155 Å^3
• 极化表面积: 127.49 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: 2
• Log P: 1.5
• LOG S: -3.51
• 极化表面积: 127.49 Å^2
• 可自由旋转的化学键: 5