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

• ChemBase编号: 546639
• 分子式: C21H20N4OS2
• 平均质量: 408.5397
• 单一同位素质量: 408.10785328
• SMILES: c1(c(c2c(s1)ncnc2NCc1sc2c(c1)cccc2)C)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1cc2c(s1)cccc2)N1CCCC1
• InChI: InChI=1S/C21H20N4OS2/c1-13-17-19(22-11-15-10-14-6-2-3-7-16(14)27-15)23-12-24-20(17)28-18(13)21(26)25-8-4-5-9-25/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3,(H,22,23,24)
• InChIKey: IKRIDAZMWPQTBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.942554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.441652
• LogD (pH = 7.4): 4.4430285
• Log P: 4.443046
• 摩尔折射率: 115.4972 cm^3
• 极化性: 44.035282 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.07
• LOG S: -6.29
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4