N,5-dimethyl-N-(1,3-thiazol-4-ylmethyl)-4-[(thiophen-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 647730
• 分子式: C18H17N5OS3
• 平均质量: 415.55548
• 单一同位素质量: 415.05952319
• SMILES: c1(c(c2c(s1)ncnc2NCc1sccc1)C)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(ncn2)NCc1cccs1)Cc1cscn1
• InChI: InChI=1S/C18H17N5OS3/c1-11-14-16(19-6-13-4-3-5-26-13)20-9-21-17(14)27-15(11)18(24)23(2)7-12-8-25-10-22-12/h3-5,8-10H,6-7H2,1-2H3,(H,19,20,21)
• InChIKey: FXPXPLGBMDBQQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-(1,3-thiazol-4-ylmethyl)-4-[(thiophen-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,5-dimethyl-N-(1,3-thiazol-4-ylmethyl)-4-[(thiophen-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N,5-dimethyl-N-(1,3-thiazol-4-ylmethyl)-4-[(2-thienylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.944895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4048674
• LogD (pH = 7.4): 3.406384
• Log P: 3.4064035
• 摩尔折射率: 111.0207 cm^3
• 极化性: 41.0101 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -5.13
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6