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

• ChemBase编号: 853112
• 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(CO)(C)C
• Canonical SMILES: OCC(NC(=O)c1sc2c(c1C)c(NCCc1ccccn1)ncn2)(C)C
• InChI: InChI=1S/C19H23N5O2S/c1-12-14-16(21-9-7-13-6-4-5-8-20-13)22-11-23-18(14)27-15(12)17(26)24-19(2,3)10-25/h4-6,8,11,25H,7,9-10H2,1-3H3,(H,24,26)(H,21,22,23)
• InChIKey: LOOKTORNYHCACE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.500094
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.6638733
• LogD (pH = 7.4): 1.9086512
• Log P: 1.9129702
• 摩尔折射率: 107.3049 cm^3
• 极化性: 40.113514 Å^3
• 极化表面积: 100.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.02
• LOG S: -4.93
• 极化表面积: 100.03 Å^2
• 可自由旋转的化学键: 7