N-(furan-2-ylmethyl)-N,5-dimethyl-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 411580
• 分子式: C21H21N5O2S
• 平均质量: 407.48874
• 单一同位素质量: 407.14159594
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ncccc1)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(NCCc1ccccn1)ncn2)Cc1ccco1
• InChI: InChI=1S/C21H21N5O2S/c1-14-17-19(23-10-8-15-6-3-4-9-22-15)24-13-25-20(17)29-18(14)21(27)26(2)12-16-7-5-11-28-16/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,23,24,25)
• InChIKey: YVWRYDKMJOUTLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N,5-dimethyl-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N,5-dimethyl-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-furylmethyl)-N,5-dimethyl-4-{[2-(2-pyridinyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 18.909645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.665238
• LogD (pH = 7.4): 2.9099977
• Log P: 2.9143162
• 摩尔折射率: 113.8558 cm^3
• 极化性: 42.2635 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -5.09
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7