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

• ChemBase编号: 429910
• 分子式: C20H19N5O2S
• 平均质量: 393.46216
• 单一同位素质量: 393.12594587
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ncccc1)C)C(=O)NCc1occc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCc1ccccn1)ncn2)NCc1ccco1
• InChI: InChI=1S/C20H19N5O2S/c1-13-16-18(22-9-7-14-5-2-3-8-21-14)24-12-25-20(16)28-17(13)19(26)23-11-15-6-4-10-27-15/h2-6,8,10,12H,7,9,11H2,1H3,(H,23,26)(H,22,24,25)
• InChIKey: ZYILGURWOAVXAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.394458
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.441542
• LogD (pH = 7.4): 2.6863213
• Log P: 2.6906402
• 摩尔折射率: 108.9591 cm^3
• 极化性: 40.427284 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: 3.02
• LOG S: -5.63
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 7