N-[(2-aminopyridin-3-yl)methyl]-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 575470
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NCc1c(nccc1)N
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1ccnc2)NCc1cccnc1N
• InChI: InChI=1S/C20H17N5O3/c21-19-14(4-2-7-23-19)10-24-20(26)16-11-28-18(25-16)12-27-17-5-1-3-13-9-22-8-6-15(13)17/h1-9,11H,10,12H2,(H2,21,23)(H,24,26)
• InChIKey: CDWBFOQLPIGRSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyridin-3-yl)methyl]-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(2-aminopyridin-3-yl)methyl]-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-[(2-aminopyridin-3-yl)methyl]-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.151756
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.05772624
• LogD (pH = 7.4): 1.0020785
• Log P: 1.0594088
• 摩尔折射率: 102.5362 cm^3
• 极化性: 39.545094 Å^3
• 极化表面积: 116.16 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: 2
• Log P: 0.28
• LOG S: -3.49
• 极化表面积: 116.16 Å^2
• 可自由旋转的化学键: 6