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

• ChemBase编号: 512451
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)N(CC(=C)C)CC
• Canonical SMILES: C=CCNc1ncnc2c1c(C)c(s2)C(=O)N(CC(=C)C)CC
• InChI: InChI=1S/C17H22N4OS/c1-6-8-18-15-13-12(5)14(23-16(13)20-10-19-15)17(22)21(7-2)9-11(3)4/h6,10H,1,3,7-9H2,2,4-5H3,(H,18,19,20)
• InChIKey: RNQKNIKCRRRKOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.972815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3655477
• LogD (pH = 7.4): 3.366962
• Log P: 3.36698
• 摩尔折射率: 97.5754 cm^3
• 极化性: 35.892666 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.89
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6