N-(3-ethoxypropyl)-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 578594
• 分子式: C25H32N4O3S
• 平均质量: 468.61158
• 单一同位素质量: 468.2195119
• SMILES: c1(c(c2c(s1)ncnc2NCC1(c2ccccc2)CCOCC1)C)C(=O)NCCCOCC
• Canonical SMILES: CCOCCCNC(=O)c1sc2c(c1C)c(ncn2)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C25H32N4O3S/c1-3-31-13-7-12-26-23(30)21-18(2)20-22(28-17-29-24(20)33-21)27-16-25(10-14-32-15-11-25)19-8-5-4-6-9-19/h4-6,8-9,17H,3,7,10-16H2,1-2H3,(H,26,30)(H,27,28,29)
• InChIKey: YIKQUEZYTVTTSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethoxypropyl)-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(3-ethoxypropyl)-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(3-ethoxypropyl)-5-methyl-4-{[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.629322
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3824744
• LogD (pH = 7.4): 3.3839996
• Log P: 3.384019
• 摩尔折射率: 133.7668 cm^3
• 极化性: 50.239166 Å^3
• 极化表面积: 85.37 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: 3.98
• LOG S: -5.67
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 8