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

• ChemBase编号: 745760
• 分子式: C19H29N5O2S
• 平均质量: 391.53086
• 单一同位素质量: 391.20419619
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCCCC1)C)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)c1sc2c(c1C)c(NCCN1CCCCC1)ncn2)CC
• InChI: InChI=1S/C19H29N5O2S/c1-3-24(11-12-25)19(26)16-14(2)15-17(21-13-22-18(15)27-16)20-7-10-23-8-5-4-6-9-23/h13,25H,3-12H2,1-2H3,(H,20,21,22)
• InChIKey: XLQNQICLXAQDMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572975
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1625223
• LogD (pH = 7.4): 0.5531083
• Log P: 1.8400278
• 摩尔折射率: 111.4214 cm^3
• 极化性: 41.496536 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.62
• LOG S: -2.73
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 7