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

• ChemBase编号: 619478
• 分子式: C24H31N5O2S
• 平均质量: 453.60024
• 单一同位素质量: 453.21984626
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCCCC1)C)C(=O)N(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1sc2c(c1C)c(NCCN1CCCCC1)ncn2)Cc1ccccc1
• InChI: InChI=1S/C24H31N5O2S/c1-18-20-22(25-10-13-28-11-6-3-7-12-28)26-17-27-23(20)32-21(18)24(31)29(14-15-30)16-19-8-4-2-5-9-19/h2,4-5,8-9,17,30H,3,6-7,10-16H2,1H3,(H,25,26,27)
• InChIKey: YGBBTHFUQGVNQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(2-hydroxyethyl)-5-methyl-4-{[2-(piperidin-1-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-benzyl-N-(2-hydroxyethyl)-5-methyl-4-{[2-(piperidin-1-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-benzyl-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: 15.572269
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.20522298
• LogD (pH = 7.4): 1.920881
• Log P: 3.2076929
• 摩尔折射率: 131.2854 cm^3
• 极化性: 49.22916 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.12
• LOG S: -3.99
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 9