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

• ChemBase编号: 342359
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccccc1)C)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1sc2c(c1C)c(NCCc1ccccc1)ncn2
• InChI: InChI=1S/C19H20N4OS/c1-3-10-21-18(24)16-13(2)15-17(22-12-23-19(15)25-16)20-11-9-14-7-5-4-6-8-14/h3-8,12H,1,9-11H2,2H3,(H,21,24)(H,20,22,23)
• InChIKey: UFHJIWWPOAMXTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.633871
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8234603
• LogD (pH = 7.4): 3.8249996
• Log P: 3.8250194
• 摩尔折射率: 103.853 cm^3
• 极化性: 38.284042 Å^3
• 极化表面积: 66.91 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: 2
• Log P: 4.14
• LOG S: -5.61
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7