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

• ChemBase编号: 462963
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCNc1ncnc2c1c(C)c(s2)C(=O)N(CC=C)CC=C
• InChI: InChI=1S/C17H20N4OS/c1-5-8-18-15-13-12(4)14(23-16(13)20-11-19-15)17(22)21(9-6-2)10-7-3/h5-7,11H,1-3,8-10H2,4H3,(H,18,19,20)
• InChIKey: LJQGEQUIUMVOKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.97253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4966314
• LogD (pH = 7.4): 3.4980426
• Log P: 3.4980607
• 摩尔折射率: 97.7075 cm^3
• 极化性: 35.650448 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.98
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8