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

• ChemBase编号: 646932
• 分子式: C23H23N5OS
• 平均质量: 417.52662
• 单一同位素质量: 417.16233138
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C23H23N5OS/c1-3-28(14-17-9-5-4-6-10-17)23(29)20-16(2)19-21(26-15-27-22(19)30-20)25-13-18-11-7-8-12-24-18/h4-12,15H,3,13-14H2,1-2H3,(H,25,26,27)
• InChIKey: WIHDZNIYFNQOAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.491457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.969638
• LogD (pH = 7.4): 3.9738114
• Log P: 3.9738648
• 摩尔折射率: 121.5141 cm^3
• 极化性: 45.45174 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: 3.63
• LOG S: -5.37
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6