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

• ChemBase编号: 662700
• 分子式: C14H16N4OS
• 平均质量: 288.36804
• 单一同位素质量: 288.10448215
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)NC1CC1
• Canonical SMILES: C=CCNc1ncnc2c1c(C)c(s2)C(=O)NC1CC1
• InChI: InChI=1S/C14H16N4OS/c1-3-6-15-12-10-8(2)11(13(19)18-9-4-5-9)20-14(10)17-7-16-12/h3,7,9H,1,4-6H2,2H3,(H,18,19)(H,15,16,17)
• InChIKey: BYAHTDSGRMJMSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.73635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2759955
• LogD (pH = 7.4): 2.2774312
• Log P: 2.2774496
• 摩尔折射率: 81.6966 cm^3
• 极化性: 29.897402 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: 2.4
• LOG S: -4.32
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5