3-{[(4-chlorophenyl)methyl]({2-methylthieno[2,3-d]pyrimidin-4-yl})amino}propan-1-ol

• ChemBase编号: 688352
• 分子式: C17H18ClN3OS
• 平均质量: 347.86232
• 单一同位素质量: 347.08591089
• SMILES: c1(c2c(nc(n1)C)scc2)N(Cc1ccc(Cl)cc1)CCCO
• Canonical SMILES: OCCCN(c1nc(C)nc2c1ccs2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H18ClN3OS/c1-12-19-16(15-7-10-23-17(15)20-12)21(8-2-9-22)11-13-3-5-14(18)6-4-13/h3-7,10,22H,2,8-9,11H2,1H3
• InChIKey: BYZMNHAIBSNKLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-chlorophenyl)methyl]({2-methylthieno[2,3-d]pyrimidin-4-yl})amino}propan-1-ol
• IUPAC传统名: 3-{[(4-chlorophenyl)methyl]({2-methylthieno[2,3-d]pyrimidin-4-yl})amino}propan-1-ol
• 别名: 3-[(4-chlorobenzyl)(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.932568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.167261
• LogD (pH = 7.4): 4.2664165
• Log P: 4.267843
• 摩尔折射率: 95.9566 cm^3
• 极化性: 36.400238 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.37
• LOG S: -5.47
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6