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

• ChemBase编号: 523647
• 分子式: C20H16F3N5O2S
• 平均质量: 447.4335496
• 单一同位素质量: 447.09768044
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccco1)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C20H16F3N5O2S/c1-11-14-17(25-9-12-5-4-8-30-12)26-10-27-19(14)31-15(11)18(29)28-16(20(21,22)23)13-6-2-3-7-24-13/h2-8,10,16H,9H2,1H3,(H,28,29)(H,25,26,27)
• InChIKey: OXOCEFOIQBEWMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(furan-2-ylmethyl)amino]-5-methyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(furan-2-ylmethyl)amino]-5-methyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(2-furylmethyl)amino]-5-methyl-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 8.595662
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6108327
• LogD (pH = 7.4): 3.5968604
• Log P: 3.62068
• 摩尔折射率: 109.4551 cm^3
• 极化性: 39.866974 Å^3
• 极化表面积: 92.94 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: 2
• Log P: 3.44
• LOG S: -6.29
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6