4-[(2-methoxyethyl)amino]-5-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 661081
• 分子式: C24H31N5O2S
• 平均质量: 453.60024
• 单一同位素质量: 453.21984626
• SMILES: c1(c(c2c(s1)ncnc2NCCOC)C)C(=O)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: COCCNc1ncnc2c1c(C)c(s2)C(=O)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C24H31N5O2S/c1-17-20-22(25-11-15-31-2)27-16-28-24(20)32-21(17)23(30)26-10-14-29-12-8-19(9-13-29)18-6-4-3-5-7-18/h3-7,16,19H,8-15H2,1-2H3,(H,26,30)(H,25,27,28)
• InChIKey: ZYGCMGXOXXJIGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 49.227238 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.612202
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1638241
• LogD (pH = 7.4): 2.8631325
• Log P: 3.3234932
• 摩尔折射率: 131.1709 cm^3

Provided by Chembridge

• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: 4.15
• LOG S: -5.46