N-(2,2-dimethyloxan-4-yl)-5-methyl-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 671066
• 分子式: C21H25N5O2S
• 平均质量: 411.5205
• 单一同位素质量: 411.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccccn1)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C21H25N5O2S/c1-13-16-18(23-11-15-6-4-5-8-22-15)24-12-25-20(16)29-17(13)19(27)26-14-7-9-28-21(2,3)10-14/h4-6,8,12,14H,7,9-11H2,1-3H3,(H,26,27)(H,23,24,25)
• InChIKey: NYARJLCRGLWRQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-5-methyl-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-5-methyl-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5-methyl-4-[(2-pyridinylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.726137
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3229966
• LogD (pH = 7.4): 2.3271918
• Log P: 2.3272455
• 摩尔折射率: 114.7887 cm^3
• 极化性: 43.208946 Å^3
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.89
• LOG S: -5.59
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 5