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

• ChemBase编号: 634311
• 分子式: C19H19N5OS3
• 平均质量: 429.58206
• 单一同位素质量: 429.07517325
• SMILES: c1(c(c2c(s1)ncnc2NC(c1sccc1)C)C)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(ncn2)NC(c1cccs1)C)Cc1cscn1
• InChI: InChI=1S/C19H19N5OS3/c1-11-15-17(23-12(2)14-5-4-6-27-14)20-9-21-18(15)28-16(11)19(25)24(3)7-13-8-26-10-22-13/h4-6,8-10,12H,7H2,1-3H3,(H,20,21,23)
• InChIKey: PDSJSFWMDNODCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.389133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8215127
• LogD (pH = 7.4): 3.8229601
• Log P: 3.8229785
• 摩尔折射率: 115.4395 cm^3
• 极化性: 42.84158 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: 2.9
• LOG S: -5.33
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6