5-methyl-4-{[3-(morpholin-4-yl)propyl]amino}-N-(prop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 856969
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1CCOCC1)C)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1sc2c(c1C)c(NCCCN1CCOCC1)ncn2
• InChI: InChI=1S/C18H25N5O2S/c1-3-5-20-17(24)15-13(2)14-16(21-12-22-18(14)26-15)19-6-4-7-23-8-10-25-11-9-23/h3,12H,1,4-11H2,2H3,(H,20,24)(H,19,21,22)
• InChIKey: OLRRWTMNLPSRCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{[3-(morpholin-4-yl)propyl]amino}-N-(prop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-4-{[3-(morpholin-4-yl)propyl]amino}-N-(prop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-allyl-5-methyl-4-{[3-(4-morpholinyl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.633922
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.023329848
• LogD (pH = 7.4): 1.480597
• Log P: 1.6719887
• 摩尔折射率: 106.4444 cm^3
• 极化性: 39.486046 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.28
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 8