N-butyl-5-methyl-4-[(thiophen-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 570246
• 分子式: C17H20N4OS2
• 平均质量: 360.4969
• 单一同位素质量: 360.10785328
• SMILES: c1(c(c2c(s1)ncnc2NCc1sccc1)C)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1sc2c(c1C)c(ncn2)NCc1cccs1
• InChI: InChI=1S/C17H20N4OS2/c1-3-4-7-18-16(22)14-11(2)13-15(20-10-21-17(13)24-14)19-9-12-6-5-8-23-12/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,18,22)(H,19,20,21)
• InChIKey: DCAMNZCCYCCLRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-5-methyl-4-[(thiophen-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-butyl-5-methyl-4-[(thiophen-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-butyl-5-methyl-4-[(2-thienylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.627538
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.040474
• LogD (pH = 7.4): 4.0418706
• Log P: 4.0418887
• 摩尔折射率: 100.6988 cm^3
• 极化性: 37.276474 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: 3.95
• LOG S: -5.8
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5