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

• ChemBase编号: 845999
• 分子式: C21H21N5OS2
• 平均质量: 423.55434
• 单一同位素质量: 423.11875232
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)N(C(c1sccc1)C)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccccn1)C(c1cccs1)C
• InChI: InChI=1S/C21H21N5OS2/c1-13-17-19(23-11-15-7-4-5-9-22-15)24-12-25-20(17)29-18(13)21(27)26(3)14(2)16-8-6-10-28-16/h4-10,12,14H,11H2,1-3H3,(H,23,24,25)
• InChIKey: OKSWYSVONHQLKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.491425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.942287
• LogD (pH = 7.4): 3.94646
• Log P: 3.9465134
• 摩尔折射率: 118.0742 cm^3
• 极化性: 44.12003 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: 3.06
• LOG S: -5.57
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6