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

• ChemBase编号: 668934
• 分子式: C22H23N5OS
• 平均质量: 405.51592
• 单一同位素质量: 405.16233138
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c[nH]c2c1cccc2)C)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCc1c[nH]c3c1cccc3)ncn2)N1CCCC1
• InChI: InChI=1S/C22H23N5OS/c1-14-18-20(23-9-8-15-12-24-17-7-3-2-6-16(15)17)25-13-26-21(18)29-19(14)22(28)27-10-4-5-11-27/h2-3,6-7,12-13,24H,4-5,8-11H2,1H3,(H,23,25,26)
• InChIKey: JWWGTSASKGJCTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.156368
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8204656
• LogD (pH = 7.4): 3.8219855
• Log P: 3.822005
• 摩尔折射率: 118.2145 cm^3
• 极化性: 44.8392 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 3.68
• LOG S: -6.13
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5