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

• ChemBase编号: 344055
• 分子式: C24H31N5O3S
• 平均质量: 469.59964
• 单一同位素质量: 469.21476088
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(c(OC)ccc1)OC)C)C(=O)NCCN1CCCCC1
• Canonical SMILES: COc1c(cccc1OC)CNc1ncnc2c1c(C)c(s2)C(=O)NCCN1CCCCC1
• InChI: InChI=1S/C24H31N5O3S/c1-16-19-22(26-14-17-8-7-9-18(31-2)20(17)32-3)27-15-28-24(19)33-21(16)23(30)25-10-13-29-11-5-4-6-12-29/h7-9,15H,4-6,10-14H2,1-3H3,(H,25,30)(H,26,27,28)
• InChIKey: LYAXTRKLNDXKCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.611174
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2789211
• LogD (pH = 7.4): 2.9512877
• Log P: 3.3587763
• 摩尔折射率: 133.0228 cm^3
• 极化性: 49.97344 Å^3
• 极化表面积: 88.61 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: 6
• 质子供体: 2
• Log P: 3.99
• LOG S: -4.72
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 7