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

• ChemBase编号: 784138
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: c1(c(c2c(s1)ncnc2NCC)C)C(=O)NCC(O)CC
• Canonical SMILES: CCNc1ncnc2c1c(C)c(s2)C(=O)NCC(CC)O
• InChI: InChI=1S/C14H20N4O2S/c1-4-9(19)6-16-13(20)11-8(3)10-12(15-5-2)17-7-18-14(10)21-11/h7,9,19H,4-6H2,1-3H3,(H,16,20)(H,15,17,18)
• InChIKey: YJDHUHBCNYSKJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.415908
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6848586
• LogD (pH = 7.4): 1.6864185
• Log P: 1.6864384
• 摩尔折射率: 85.3064 cm^3
• 极化性: 31.511703 Å^3
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.08
• LOG S: -3.96
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 3