N,N-diethyl-5-methyl-4-{[(6-methylpyridin-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 748635
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(c(c2c(s1)ncnc2NCc1nc(ccc1)C)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(n1)C)CC
• InChI: InChI=1S/C19H23N5OS/c1-5-24(6-2)19(25)16-13(4)15-17(21-11-22-18(15)26-16)20-10-14-9-7-8-12(3)23-14/h7-9,11H,5-6,10H2,1-4H3,(H,20,21,22)
• InChIKey: UMJNTDHVWXWOSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-5-methyl-4-{[(6-methylpyridin-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,N-diethyl-5-methyl-4-{[(6-methylpyridin-2-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N,N-diethyl-5-methyl-4-{[(6-methyl-2-pyridinyl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.491089
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7215097
• LogD (pH = 7.4): 2.7373645
• Log P: 2.7375698
• 摩尔折射率: 106.2416 cm^3
• 极化性: 39.472706 Å^3
• 极化表面积: 71.01 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: 2.47
• LOG S: -4.47
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4