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

• ChemBase编号: 404204
• 分子式: C24H30N4O2S
• 平均质量: 438.5856
• 单一同位素质量: 438.20894722
• SMILES: c1(c(c2c(s1)ncnc2NCC1(c2ccccc2)CCOCC1)C)C(=O)NC(CC)C
• Canonical SMILES: CCC(NC(=O)c1sc2c(c1C)c(NCC1(CCOCC1)c1ccccc1)ncn2)C
• InChI: InChI=1S/C24H30N4O2S/c1-4-16(2)28-22(29)20-17(3)19-21(26-15-27-23(19)31-20)25-14-24(10-12-30-13-11-24)18-8-6-5-7-9-18/h5-9,15-16H,4,10-14H2,1-3H3,(H,28,29)(H,25,26,27)
• InChIKey: WHZVBWOBUPBGSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}-N-(sec-butyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(sec-butyl)-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: 14.741256
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.30859
• LogD (pH = 7.4): 4.3101125
• Log P: 4.310132
• 摩尔折射率: 126.8007 cm^3
• 极化性: 47.69735 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.45
• LOG S: -5.37
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6