N-ethyl-4-[(1-methoxybutan-2-yl)amino]-5-methyl-N-(2-methylprop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 464144
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c1(c(c2c(s1)ncnc2NC(COC)CC)C)C(=O)N(CC(=C)C)CC
• Canonical SMILES: COCC(Nc1ncnc2c1c(C)c(s2)C(=O)N(CC(=C)C)CC)CC
• InChI: InChI=1S/C19H28N4O2S/c1-7-14(10-25-6)22-17-15-13(5)16(26-18(15)21-11-20-17)19(24)23(8-2)9-12(3)4/h11,14H,3,7-10H2,1-2,4-6H3,(H,20,21,22)
• InChIKey: JBUXHQXKHBTWRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-[(1-methoxybutan-2-yl)amino]-5-methyl-N-(2-methylprop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-ethyl-4-[(1-methoxybutan-2-yl)amino]-5-methyl-N-(2-methylprop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-ethyl-4-{[1-(methoxymethyl)propyl]amino}-5-methyl-N-(2-methyl-2-propen-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.941387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5264652
• LogD (pH = 7.4): 3.5278347
• Log P: 3.527852
• 摩尔折射率: 108.399 cm^3
• 极化性: 40.51733 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -3.95
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6