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

• ChemBase编号: 741068
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)NCC1(COC1)C
• Canonical SMILES: C=CCNc1ncnc2c1c(C)c(s2)C(=O)NCC1(C)COC1
• InChI: InChI=1S/C16H20N4O2S/c1-4-5-17-13-11-10(2)12(23-15(11)20-9-19-13)14(21)18-6-16(3)7-22-8-16/h4,9H,1,5-8H2,2-3H3,(H,18,21)(H,17,19,20)
• InChIKey: BWMREOHZDWICGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(3-methyloxetan-3-yl)methyl]-4-[(prop-2-en-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-N-[(3-methyloxetan-3-yl)methyl]-4-(prop-2-en-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(allylamino)-5-methyl-N-[(3-methyl-3-oxetanyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.619679
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0328941
• LogD (pH = 7.4): 2.0343318
• Log P: 2.0343502
• 摩尔折射率: 92.667 cm^3
• 极化性: 34.2853 Å^3
• 极化表面积: 76.14 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: 2
• Log P: 1.7
• LOG S: -4.2
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6