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

• ChemBase编号: 383458
• 分子式: C25H27N5O4S
• 平均质量: 493.57798
• 单一同位素质量: 493.17837537
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ncccc1)C)C(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)c1sc2c(c1C)c(NCCc1ccccn1)ncn2)O
• InChI: InChI=1S/C25H27N5O4S/c1-16-21-23(27-11-9-17-6-3-4-10-26-17)29-15-30-25(21)35-22(16)24(32)28-13-18(31)14-34-20-8-5-7-19(12-20)33-2/h3-8,10,12,15,18,31H,9,11,13-14H2,1-2H3,(H,28,32)(H,27,29,30)
• InChIKey: UZZCXVWRKPFFCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.955134
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 2.5128622
• LogD (pH = 7.4): 2.757645
• Log P: 2.7619638
• 摩尔折射率: 134.9335 cm^3
• 极化性: 51.070328 Å^3
• 极化表面积: 118.49 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 3.13
• LOG S: -6.15
• 极化表面积: 118.49 Å^2
• 可自由旋转的化学键: 10