N-(2-methoxyethyl)-5-methyl-6-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 572307
• 分子式: C22H23N5O2S
• 平均质量: 421.51532
• 单一同位素质量: 421.157246
• SMILES: c1(c(c2c(s1)ncnc2NCCOC)C)C(=O)N1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: COCCNc1ncnc2c1c(C)c(s2)C(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H23N5O2S/c1-13-18-20(23-8-10-29-2)24-12-25-21(18)30-19(13)22(28)27-9-7-15-14-5-3-4-6-16(14)26-17(15)11-27/h3-6,12,26H,7-11H2,1-2H3,(H,23,24,25)
• InChIKey: PJRLNFQMDOWJLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5-methyl-6-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-(2-methoxyethyl)-5-methyl-6-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}thieno[2,3-d]pyrimidin-4-amine
• 别名: N-(2-methoxyethyl)-5-methyl-6-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylcarbonyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.36649
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0389853
• LogD (pH = 7.4): 3.0404418
• Log P: 3.0404603
• 摩尔折射率: 120.1491 cm^3
• 极化性: 45.603584 Å^3
• 极化表面积: 83.14 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: 4
• 质子供体: 2
• Log P: 3.28
• LOG S: -5.71
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4