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

• ChemBase编号: 861278
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccccn1)C
• InChI: InChI=1S/C19H23N5OS/c1-4-5-10-24(3)19(25)16-13(2)15-17(22-12-23-18(15)26-16)21-11-14-8-6-7-9-20-14/h6-9,12H,4-5,10-11H2,1-3H3,(H,21,22,23)
• InChIKey: YJBJUKAYMQCNKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.21225
• LogD (pH = 7.4): 3.2164295
• Log P: 3.2164829
• 摩尔折射率: 106.0265 cm^3
• 极化性: 39.548283 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.49192

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.43
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5