5-methyl-4-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 404480
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c12c(c(sc1ncnc2NC1CN(Cc2cnccc2)CCC1)C(=O)O)C
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(ncn2)NC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C19H21N5O2S/c1-12-15-17(21-11-22-18(15)27-16(12)19(25)26)23-14-5-3-7-24(10-14)9-13-4-2-6-20-8-13/h2,4,6,8,11,14H,3,5,7,9-10H2,1H3,(H,25,26)(H,21,22,23)
• InChIKey: GHABNCVUYOZIKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 5-methyl-4-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 5-methyl-4-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4240541
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.07678331
• LogD (pH = 7.4): -0.13679609
• Log P: -0.07651352
• 摩尔折射率: 106.2898 cm^3
• 极化性: 39.860695 Å^3
• 极化表面积: 91.24 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: 6
• 质子供体: 2
• Log P: 0.77
• LOG S: -1.35
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 5