N-(1-methoxypropan-2-yl)-5-methyl-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 588385
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ncccc1)C)C(=O)NC(COC)C
• Canonical SMILES: COCC(NC(=O)c1sc2c(c1C)c(NCCc1ccccn1)ncn2)C
• InChI: InChI=1S/C19H23N5O2S/c1-12(10-26-3)24-18(25)16-13(2)15-17(22-11-23-19(15)27-16)21-9-7-14-6-4-5-8-20-14/h4-6,8,11-12H,7,9-10H2,1-3H3,(H,24,25)(H,21,22,23)
• InChIKey: HPHAHKAFQSTENK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-5-methyl-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(1-methoxypropan-2-yl)-5-methyl-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-methoxy-1-methylethyl)-5-methyl-4-{[2-(2-pyridinyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.709206
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0264208
• LogD (pH = 7.4): 2.2712011
• Log P: 2.27552
• 摩尔折射率: 107.4179 cm^3
• 极化性: 40.184486 Å^3
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.24
• LOG S: -5.17
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 7