N-[2-(4-methoxyphenyl)ethyl]-5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 570297
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccc(cc1)OC)C)C(=O)N1C(C)CCCC1
• Canonical SMILES: COc1ccc(cc1)CCNc1ncnc2c1c(C)c(s2)C(=O)N1CCCCC1C
• InChI: InChI=1S/C23H28N4O2S/c1-15-6-4-5-13-27(15)23(28)20-16(2)19-21(25-14-26-22(19)30-20)24-12-11-17-7-9-18(29-3)10-8-17/h7-10,14-15H,4-6,11-13H2,1-3H3,(H,24,25,26)
• InChIKey: ARHGKYHBFSOVDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-[2-(4-methoxyphenyl)ethyl]-5-methyl-6-[(2-methyl-1-piperidinyl)carbonyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.011106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4251785
• LogD (pH = 7.4): 4.426696
• Log P: 4.4267154
• 摩尔折射率: 122.611 cm^3
• 极化性: 45.842335 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 4.69
• LOG S: -5.96
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5