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

• ChemBase编号: 465618
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)N(CC(C)C)C
• Canonical SMILES: C=CCNc1ncnc2c1c(C)c(s2)C(=O)N(CC(C)C)C
• InChI: InChI=1S/C16H22N4OS/c1-6-7-17-14-12-11(4)13(22-15(12)19-9-18-14)16(21)20(5)8-10(2)3/h6,9-10H,1,7-8H2,2-5H3,(H,17,18,19)
• InChIKey: PLDWWSOOPNETBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.973326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2784264
• LogD (pH = 7.4): 3.279846
• Log P: 3.2798643
• 摩尔折射率: 93.1263 cm^3
• 极化性: 34.295727 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: 3.19
• LOG S: -3.99
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5