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

• ChemBase编号: 489017
• 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)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1sc2c(c1C)c(NCC1(CCOCC1)c1ccccc1)ncn2)C
• InChI: InChI=1S/C24H30N4O2S/c1-16(2)13-25-22(29)20-17(3)19-21(27-15-28-23(19)31-20)26-14-24(9-11-30-12-10-24)18-7-5-4-6-8-18/h4-8,15-16H,9-14H2,1-3H3,(H,25,29)(H,26,27,28)
• InChIKey: XOANDKOVNHKGIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(2-methylpropyl)-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-N-(2-methylpropyl)-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-isobutyl-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: 14.626939
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.2569857
• LogD (pH = 7.4): 4.2585106
• Log P: 4.25853
• 摩尔折射率: 126.8535 cm^3
• 极化性: 47.697342 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: 4.54
• LOG S: -5.44
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6