N,N-dimethyl-5-(trimethylpyrimidin-4-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 671081
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(c2CN(c3c(c(nc(n3)C)C)C)CCc2on1)C(=O)N(C)C
• Canonical SMILES: Cc1nc(C)c(c(n1)N1CCc2c(C1)c(no2)C(=O)N(C)C)C
• InChI: InChI=1S/C16H21N5O2/c1-9-10(2)17-11(3)18-15(9)21-7-6-13-12(8-21)14(19-23-13)16(22)20(4)5/h6-8H2,1-5H3
• InChIKey: HODTZHLBFFAUSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-(trimethylpyrimidin-4-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-(trimethylpyrimidin-4-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: N,N-dimethyl-5-(2,5,6-trimethylpyrimidin-4-yl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3721056
• LogD (pH = 7.4): 1.529591
• Log P: 1.615315
• 摩尔折射率: 89.5734 cm^3
• 极化性: 31.843801 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.73
• LOG S: -2.53
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2