2-(4-{thieno[2,3-d]pyrimidin-4-yl}morpholine-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 585507
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: c1(c2c(ncn1)scc2)N1CC(C(=O)N2Cc3c(CC2)cccc3)OCC1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)C1OCCN(C1)c1ncnc2c1ccs2
• InChI: InChI=1S/C20H20N4O2S/c25-20(24-7-5-14-3-1-2-4-15(14)11-24)17-12-23(8-9-26-17)18-16-6-10-27-19(16)22-13-21-18/h1-4,6,10,13,17H,5,7-9,11-12H2
• InChIKey: NJAWVZCBPZZCDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{thieno[2,3-d]pyrimidin-4-yl}morpholine-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(4-{thieno[2,3-d]pyrimidin-4-yl}morpholine-2-carbonyl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-[(4-thieno[2,3-d]pyrimidin-4-yl-2-morpholinyl)carbonyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 17.636324
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8614826
• LogD (pH = 7.4): 2.8718007
• Log P: 2.871934
• 摩尔折射率: 105.1993 cm^3
• 极化性: 39.966484 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.92
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2