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

• ChemBase编号: 350376
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c12c(c(sc1ncnc2NC(COC)CC)C(=O)NCC)C
• Canonical SMILES: COCC(Nc1ncnc2c1c(C)c(s2)C(=O)NCC)CC
• InChI: InChI=1S/C15H22N4O2S/c1-5-10(7-21-4)19-13-11-9(3)12(14(20)16-6-2)22-15(11)18-8-17-13/h8,10H,5-7H2,1-4H3,(H,16,20)(H,17,18,19)
• InChIKey: JLVIDMULISROMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.631317
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3281543
• LogD (pH = 7.4): 2.3295472
• Log P: 2.329565
• 摩尔折射率: 90.0576 cm^3
• 极化性: 33.41562 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.7
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 4