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

• ChemBase编号: 685922
• 分子式: C23H25N5OS2
• 平均质量: 451.6075
• 单一同位素质量: 451.15005245
• SMILES: c1(c(c2c(s1)ncnc2NC(c1sccc1)CC)C)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCC(c1cccs1)Nc1ncnc2c1c(C)c(s2)C(=O)N(Cc1ccncc1)CC
• InChI: InChI=1S/C23H25N5OS2/c1-4-17(18-7-6-12-30-18)27-21-19-15(3)20(31-22(19)26-14-25-21)23(29)28(5-2)13-16-8-10-24-11-9-16/h6-12,14,17H,4-5,13H2,1-3H3,(H,25,26,27)
• InChIKey: DEBPMPZXVQKBFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.248178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.633457
• LogD (pH = 7.4): 4.742736
• Log P: 4.744372
• 摩尔折射率: 127.869 cm^3
• 极化性: 47.794994 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.11
• LOG S: -5.47
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6