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

• ChemBase编号: 344312
• 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)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1sc2c(c1C)c(ncn2)NCC1(CCOCC1)c1ccccc1)O
• InChI: InChI=1S/C24H30N4O3S/c1-3-18(29)13-25-22(30)20-16(2)19-21(27-15-28-23(19)32-20)26-14-24(9-11-31-12-10-24)17-7-5-4-6-8-17/h4-8,15,18,29H,3,9-14H2,1-2H3,(H,25,30)(H,26,27,28)
• InChIKey: SUPKOOWMXAYNMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxybutyl)-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2-hydroxybutyl)-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-hydroxybutyl)-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: 14.415766
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.2616792
• LogD (pH = 7.4): 3.2632027
• Log P: 3.2632222
• 摩尔折射率: 128.3444 cm^3
• 极化性: 48.32918 Å^3
• 极化表面积: 96.37 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: 3
• Log P: 3.36
• LOG S: -5.01
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 7