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

• ChemBase编号: 363000
• 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)NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)c1sc2c(c1C)c(NCCN1CCCCC1)ncn2
• InChI: InChI=1S/C24H31N5O2S/c1-17-20-22(25-11-14-29-12-4-3-5-13-29)27-16-28-24(20)32-21(17)23(30)26-10-9-18-7-6-8-19(15-18)31-2/h6-8,15-16H,3-5,9-14H2,1-2H3,(H,26,30)(H,25,27,28)
• InChIKey: YBFURWSWYBSJLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.625821
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8021265
• LogD (pH = 7.4): 2.5176108
• Log P: 3.8051088
• 摩尔折射率: 131.3146 cm^3
• 极化性: 49.286457 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.72
• LOG S: -5.5
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 8