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

• ChemBase编号: 543767
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: c1(c(c2c(s1)ncnc2NC(COC)CC)C)C(=O)NC(C)C
• Canonical SMILES: COCC(Nc1ncnc2c1c(C)c(s2)C(=O)NC(C)C)CC
• InChI: InChI=1S/C16H24N4O2S/c1-6-11(7-22-5)20-14-12-10(4)13(15(21)19-9(2)3)23-16(12)18-8-17-14/h8-9,11H,6-7H2,1-5H3,(H,19,21)(H,17,18,20)
• InChIKey: RTYNYYVTWOEJJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -3.99
• 极化表面积: 76.14 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.74134
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7447317
• LogD (pH = 7.4): 2.7461224
• Log P: 2.74614
• 摩尔折射率: 94.4764 cm^3
• 极化性: 35.2506 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7