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

• ChemBase编号: 664032
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(OC)cccc1)C)C(=O)N1CC(CCC1)C
• Canonical SMILES: COc1ccccc1CNc1ncnc2c1c(C)c(s2)C(=O)N1CCCC(C1)C
• InChI: InChI=1S/C22H26N4O2S/c1-14-7-6-10-26(12-14)22(27)19-15(2)18-20(24-13-25-21(18)29-19)23-11-16-8-4-5-9-17(16)28-3/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3,(H,23,24,25)
• InChIKey: SNWOOFQFKCEYIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.359196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.085037
• LogD (pH = 7.4): 4.0864344
• Log P: 4.086452
• 摩尔折射率: 117.9088 cm^3
• 极化性: 44.076904 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: 4.04
• LOG S: -5.98
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4