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

• ChemBase编号: 682459
• 分子式: C25H35N5O3S
• 平均质量: 485.6421
• 单一同位素质量: 485.24606101
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1CCOCC1)C)C(=O)NC1C2CC3(CC1CC(C2)C3)O
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCCN1CCOCC1)ncn2)NC1C2CC3CC1CC(C2)(C3)O
• InChI: InChI=1S/C25H35N5O3S/c1-15-19-22(26-3-2-4-30-5-7-33-8-6-30)27-14-28-24(19)34-21(15)23(31)29-20-17-9-16-10-18(20)13-25(32,11-16)12-17/h14,16-18,20,32H,2-13H2,1H3,(H,29,31)(H,26,27,28)
• InChIKey: FXSCJEDVRATYOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-hydroxyadamantan-2-yl)-5-methyl-4-{[3-(morpholin-4-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(5-hydroxyadamantan-2-yl)-5-methyl-4-{[3-(morpholin-4-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(5-hydroxy-2-adamantyl)-5-methyl-4-{[3-(4-morpholinyl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.438823
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.15267494
• LogD (pH = 7.4): 1.6099424
• Log P: 1.8013343
• 摩尔折射率: 134.414 cm^3
• 极化性: 51.06572 Å^3
• 极化表面积: 99.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.33
• LOG S: -4.65
• 极化表面积: 99.61 Å^2
• 可自由旋转的化学键: 7