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

• ChemBase编号: 405082
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c1(c(c2c(s1)ncnc2NCC)C)C(=O)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)c1sc2c(c1C)c(NCC)ncn2)CC
• InChI: InChI=1S/C15H22N4O2S/c1-5-10(7-21-4)19-14(20)12-9(3)11-13(16-6-2)17-8-18-15(11)22-12/h8,10H,5-7H2,1-4H3,(H,19,20)(H,16,17,18)
• InChIKey: IFLFVKUJFWKMOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.705598
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3279877
• LogD (pH = 7.4): 2.329545
• Log P: 2.329565
• 摩尔折射率: 90.0576 cm^3
• 极化性: 33.41568 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: 2.7
• LOG S: -3.81
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 3