N,N,5-trimethyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 606133
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(c(c2c(s1)ncnc2NCCCc1ccccc1)C)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(NCCCc1ccccc1)ncn2)C
• InChI: InChI=1S/C19H22N4OS/c1-13-15-17(20-11-7-10-14-8-5-4-6-9-14)21-12-22-18(15)25-16(13)19(24)23(2)3/h4-6,8-9,12H,7,10-11H2,1-3H3,(H,20,21,22)
• InChIKey: PFEZRVUNHBAWSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,5-trimethyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,N,5-trimethyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N,N,5-trimethyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.276562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7604592
• LogD (pH = 7.4): 3.7619946
• Log P: 3.7620142
• 摩尔折射率: 104.188 cm^3
• 极化性: 38.526665 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: 3.44
• LOG S: -5.11
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6