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

• ChemBase编号: 496786
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)N(CC)CC
• Canonical SMILES: C=CCNc1ncnc2c1c(C)c(s2)C(=O)N(CC)CC
• InChI: InChI=1S/C15H20N4OS/c1-5-8-16-13-11-10(4)12(15(20)19(6-2)7-3)21-14(11)18-9-17-13/h5,9H,1,6-8H2,2-4H3,(H,16,17,18)
• InChIKey: GVKWEMWKPRMBPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.973122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7477412
• LogD (pH = 7.4): 2.7491589
• Log P: 2.749177
• 摩尔折射率: 88.8793 cm^3
• 极化性: 32.45694 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.65
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4