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

• ChemBase编号: 542915
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: c1(c(c2c(s1)ncnc2NC(COC)CC)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1sc2c(c1C)c(ncn2)NC(COC)CC)C
• InChI: InChI=1S/C18H28N4O2S/c1-6-8-9-22(4)18(23)15-12(3)14-16(19-11-20-17(14)25-15)21-13(7-2)10-24-5/h11,13H,6-10H2,1-5H3,(H,19,20,21)
• InChIKey: MBMXFIXLHVCCAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.941862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5189397
• LogD (pH = 7.4): 3.5203145
• Log P: 3.520332
• 摩尔折射率: 104.0793 cm^3
• 极化性: 38.923527 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: 3.25
• LOG S: -3.91
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5