N,N-dimethyl-5-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 528079
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(c2CN(c3c4c(nc(n3)C)ccs4)CCc2on1)C(=O)N(C)C
• Canonical SMILES: Cc1nc(N2CCc3c(C2)c(no3)C(=O)N(C)C)c2c(n1)ccs2
• InChI: InChI=1S/C16H17N5O2S/c1-9-17-11-5-7-24-14(11)15(18-9)21-6-4-12-10(8-21)13(19-23-12)16(22)20(2)3/h5,7H,4,6,8H2,1-3H3
• InChIKey: HCUCMHFOSLTBOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: N,N-dimethyl-5-(2-methylthieno[3,2-d]pyrimidin-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): 2.0951715
• LogD (pH = 7.4): 2.1602967
• Log P: 2.161194
• 摩尔折射率: 92.9088 cm^3
• 极化性: 34.47756 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: -0.23
• LOG S: -3.51
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2