N,N-diethyl-4-[(1-methoxybutan-2-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 732140
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(c(c2c(s1)ncnc2NC(COC)CC)C)C(=O)N(CC)CC
• Canonical SMILES: COCC(Nc1ncnc2c1c(C)c(s2)C(=O)N(CC)CC)CC
• InChI: InChI=1S/C17H26N4O2S/c1-6-12(9-23-5)20-15-13-11(4)14(17(22)21(7-2)8-3)24-16(13)19-10-18-15/h10,12H,6-9H2,1-5H3,(H,18,19,20)
• InChIKey: PWMXBORDNBTLEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-4-[(1-methoxybutan-2-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,N-diethyl-4-[(1-methoxybutan-2-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N,N-diethyl-4-{[1-(methoxymethyl)propyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.941666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9086587
• LogD (pH = 7.4): 2.9100316
• Log P: 2.910049
• 摩尔折射率: 99.7029 cm^3
• 极化性: 37.08663 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.36
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4