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

• ChemBase编号: 438470
• 分子式: C20H19N5O2S
• 平均质量: 393.46216
• 单一同位素质量: 393.12594587
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)NCCc1ccncc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccco1)NCCc1ccncc1
• InChI: InChI=1S/C20H19N5O2S/c1-13-16-18(23-11-15-3-2-10-27-15)24-12-25-20(16)28-17(13)19(26)22-9-6-14-4-7-21-8-5-14/h2-5,7-8,10,12H,6,9,11H2,1H3,(H,22,26)(H,23,24,25)
• InChIKey: UHDUDSLPFHDMDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.614182
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5431426
• LogD (pH = 7.4): 2.659063
• Log P: 2.660817
• 摩尔折射率: 109.5369 cm^3
• 极化性: 40.500446 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: 2.5
• LOG S: -5.48
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 7