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

• ChemBase编号: 850734
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(c2CN(c3c4c(sc(c4C)C)ncn3)CCc2on1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1noc2c1CN(CC2)c1ncnc2c1c(C)c(s2)C)C
• InChI: InChI=1S/C17H19N5O2S/c1-9-10(2)25-16-13(9)15(18-8-19-16)22-6-5-12-11(7-22)14(20-24-12)17(23)21(3)4/h8H,5-7H2,1-4H3
• InChIKey: XGNZXSOTYXNBHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.6590552
• 摩尔折射率: 98.7065 cm^3
• 极化性: 35.59372 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6526494
• LogD (pH = 7.4): 2.6589742

Provided by Chembridge

• Log P: 0.22
• LOG S: -3.3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0