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

• ChemBase编号: 699754
• 分子式: C24H30N4O3S
• 平均质量: 454.585
• 单一同位素质量: 454.20386184
• SMILES: c1(c(c2c(s1)ncnc2NCC1(c2ccccc2)CCOCC1)C)C(=O)NC(COC)C
• Canonical SMILES: COCC(NC(=O)c1sc2c(c1C)c(ncn2)NCC1(CCOCC1)c1ccccc1)C
• InChI: InChI=1S/C24H30N4O3S/c1-16(13-30-3)28-22(29)20-17(2)19-21(26-15-27-23(19)32-20)25-14-24(9-11-31-12-10-24)18-7-5-4-6-8-18/h4-8,15-16H,9-14H2,1-3H3,(H,28,29)(H,25,26,27)
• InChIKey: KEKWZSMXWGPLBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(1-methoxypropan-2-yl)-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-methoxy-1-methylethyl)-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: 14.709099
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3822856
• LogD (pH = 7.4): 3.383807
• Log P: 3.3838263
• 摩尔折射率: 128.5716 cm^3
• 极化性: 48.400715 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.45
• LOG S: -4.94
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 7