5-methyl-6-(pyrrolidine-1-carbonyl)-N-[1-(thiophen-2-yl)propyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 740290
• 分子式: C19H22N4OS2
• 平均质量: 386.53418
• 单一同位素质量: 386.12350334
• SMILES: c1(c(c2c(s1)ncnc2NC(c1sccc1)CC)C)C(=O)N1CCCC1
• Canonical SMILES: CCC(c1cccs1)Nc1ncnc2c1c(C)c(s2)C(=O)N1CCCC1
• InChI: InChI=1S/C19H22N4OS2/c1-3-13(14-7-6-10-25-14)22-17-15-12(2)16(26-18(15)21-11-20-17)19(24)23-8-4-5-9-23/h6-7,10-11,13H,3-5,8-9H2,1-2H3,(H,20,21,22)
• InChIKey: BALYCVSOGGXCJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-6-(pyrrolidine-1-carbonyl)-N-[1-(thiophen-2-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5-methyl-6-(pyrrolidine-1-carbonyl)-N-[1-(thiophen-2-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: 5-methyl-6-(1-pyrrolidinylcarbonyl)-N-[1-(2-thienyl)propyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.248428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.285244
• LogD (pH = 7.4): 4.286544
• Log P: 4.2865605
• 摩尔折射率: 108.2057 cm^3
• 极化性: 40.227898 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -5.08
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4