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

• ChemBase编号: 822548
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(OC)cccc1)C)C(=O)N1CCCCC1
• Canonical SMILES: COc1ccccc1CNc1ncnc2c1c(C)c(s2)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H24N4O2S/c1-14-17-19(22-12-15-8-4-5-9-16(15)27-2)23-13-24-20(17)28-18(14)21(26)25-10-6-3-7-11-25/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,22,23,24)
• InChIKey: BGUNXSZALYVFCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.359207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7200644
• LogD (pH = 7.4): 3.7214613
• Log P: 3.7214792
• 摩尔折射率: 113.4372 cm^3
• 极化性: 42.237766 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.53
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4