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

• ChemBase编号: 513454
• 分子式: C25H33N5O2S
• 平均质量: 467.62682
• 单一同位素质量: 467.23549632
• SMILES: c1(c(c2c(s1)ncnc2NCCCOC)C)C(=O)NCC(N1CCCCC1)c1ccccc1
• Canonical SMILES: COCCCNc1ncnc2c1c(C)c(s2)C(=O)NCC(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C25H33N5O2S/c1-18-21-23(26-12-9-15-32-2)28-17-29-25(21)33-22(18)24(31)27-16-20(19-10-5-3-6-11-19)30-13-7-4-8-14-30/h3,5-6,10-11,17,20H,4,7-9,12-16H2,1-2H3,(H,27,31)(H,26,28,29)
• InChIKey: WFTZLTLKMQOWAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.604114
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5419577
• LogD (pH = 7.4): 3.254686
• Log P: 3.7468703
• 摩尔折射率: 135.6755 cm^3
• 极化性: 51.141186 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.62
• LOG S: -4.73
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 9