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

• ChemBase编号: 460470
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccccn1)CC(=C)C
• InChI: InChI=1S/C20H23N5OS/c1-5-25(11-13(2)3)20(26)17-14(4)16-18(23-12-24-19(16)27-17)22-10-15-8-6-7-9-21-15/h6-9,12H,2,5,10-11H2,1,3-4H3,(H,22,23,24)
• InChIKey: GWMRUAXQBAEKQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.49147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2197757
• LogD (pH = 7.4): 3.2239494
• Log P: 3.2240028
• 摩尔折射率: 110.3462 cm^3
• 极化性: 41.145123 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.57
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6