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

• ChemBase编号: 393874
• 分子式: C19H27N5O2S
• 平均质量: 389.51498
• 单一同位素质量: 389.18854613
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCOCC1)C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCN1CCOCC1)ncn2)N1CCCCC1
• InChI: InChI=1S/C19H27N5O2S/c1-14-15-17(20-5-8-23-9-11-26-12-10-23)21-13-22-18(15)27-16(14)19(25)24-6-3-2-4-7-24/h13H,2-12H2,1H3,(H,20,21,22)
• InChIKey: LNNGSFRCAPBJFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.40124
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9315259
• LogD (pH = 7.4): 1.9054594
• Log P: 1.9548213
• 摩尔折射率: 109.455 cm^3
• 极化性: 40.846607 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.94
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5