4-(cyclopentylamino)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 418273
• 分子式: C23H28N4O4S
• 平均质量: 456.55782
• 单一同位素质量: 456.1831264
• SMILES: c12c(c(sc1ncnc2NC1CCCC1)C(=O)NCC(COc1cc(OC)ccc1)O)C
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)c1sc2c(c1C)c(ncn2)NC1CCCC1)O
• InChI: InChI=1S/C23H28N4O4S/c1-14-19-21(27-15-6-3-4-7-15)25-13-26-23(19)32-20(14)22(29)24-11-16(28)12-31-18-9-5-8-17(10-18)30-2/h5,8-10,13,15-16,28H,3-4,6-7,11-12H2,1-2H3,(H,24,29)(H,25,26,27)
• InChIKey: HGCRIBNXSMSZPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopentylamino)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-(cyclopentylamino)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(cyclopentylamino)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.954971
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.289904
• LogD (pH = 7.4): 3.2913616
• Log P: 3.2913804
• 摩尔折射率: 124.7138 cm^3
• 极化性: 47.25233 Å^3
• 极化表面积: 105.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 4.0
• LOG S: -5.79
• 极化表面积: 105.6 Å^2
• 可自由旋转的化学键: 8