4-[(1-methoxypropan-2-yl)amino]-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 751577
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: c1(c(c2c(s1)ncnc2NC(COC)C)C)C(=O)N(Cc1nocc1)C
• Canonical SMILES: COCC(Nc1ncnc2c1c(C)c(s2)C(=O)N(Cc1nocc1)C)C
• InChI: InChI=1S/C17H21N5O3S/c1-10(8-24-4)20-15-13-11(2)14(26-16(13)19-9-18-15)17(23)22(3)7-12-5-6-25-21-12/h5-6,9-10H,7-8H2,1-4H3,(H,18,19,20)
• InChIKey: PPIHKVNXBUISED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methoxypropan-2-yl)amino]-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(1-methoxypropan-2-yl)amino]-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(3-isoxazolylmethyl)-4-[(2-methoxy-1-methylethyl)amino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 17.094284
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8430051
• LogD (pH = 7.4): 1.8443835
• Log P: 1.8444011
• 摩尔折射率: 101.2141 cm^3
• 极化性: 37.2038 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.56
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6