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

• ChemBase编号: 350018
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccccc1)C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCc1ccccc1)ncn2)N1CCCCC1
• InChI: InChI=1S/C21H24N4OS/c1-15-17-19(22-11-10-16-8-4-2-5-9-16)23-14-24-20(17)27-18(15)21(26)25-12-6-3-7-13-25/h2,4-5,8-9,14H,3,6-7,10-13H2,1H3,(H,22,23,24)
• InChIKey: ANQLXWCTLOCHSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.011358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.166272
• LogD (pH = 7.4): 4.1677923
• Log P: 4.167812
• 摩尔折射率: 111.729 cm^3
• 极化性: 41.48036 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 4.25
• LOG S: -5.87
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5