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

• ChemBase编号: 419918
• 分子式: C20H25N5O2S
• 平均质量: 399.5098
• 单一同位素质量: 399.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCCCC1)C)C(=O)NCc1occc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCN1CCCCC1)ncn2)NCc1ccco1
• InChI: InChI=1S/C20H25N5O2S/c1-14-16-18(21-7-10-25-8-3-2-4-9-25)23-13-24-20(16)28-17(14)19(26)22-12-15-6-5-11-27-15/h5-6,11,13H,2-4,7-10,12H2,1H3,(H,22,26)(H,21,23,24)
• InChIKey: HBPKUBSUJQSJKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.39429
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.26851782
• LogD (pH = 7.4): 1.4470006
• Log P: 2.7343655
• 摩尔折射率: 112.4873 cm^3
• 极化性: 41.810085 Å^3
• 极化表面积: 83.29 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: 3.85
• LOG S: -4.38
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 7