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

• ChemBase编号: 674827
• 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)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)c1sc2c(c1C)c(ncn2)NCC1(CCOCC1)c1ccccc1)CC
• InChI: InChI=1S/C25H32N4O3S/c1-4-19(14-31-3)29-23(30)21-17(2)20-22(27-16-28-24(20)33-21)26-15-25(10-12-32-13-11-25)18-8-6-5-7-9-18/h5-9,16,19H,4,10-15H2,1-3H3,(H,29,30)(H,26,27,28)
• InChIKey: KDRONAMDCULFSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxybutan-2-yl)-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(1-methoxybutan-2-yl)-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[1-(methoxymethyl)propyl]-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: 14.705374
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.904808
• LogD (pH = 7.4): 3.9063292
• Log P: 3.9063487
• 摩尔折射率: 133.0956 cm^3
• 极化性: 50.23918 Å^3
• 极化表面积: 85.37 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: 3.98
• LOG S: -4.91
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 7