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

• ChemBase编号: 856000
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)NC(C)C
• Canonical SMILES: C=CCNc1ncnc2c1c(C)c(s2)C(=O)NC(C)C
• InChI: InChI=1S/C14H18N4OS/c1-5-6-15-12-10-9(4)11(13(19)18-8(2)3)20-14(10)17-7-16-12/h5,7-8H,1,6H2,2-4H3,(H,18,19)(H,15,16,17)
• InChIKey: BEWGNNQHIUTYNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.744051
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5838137
• LogD (pH = 7.4): 2.5852497
• Log P: 2.585268
• 摩尔折射率: 83.6528 cm^3
• 极化性: 30.618973 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.18
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4