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

• ChemBase编号: 569567
• 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)N(C(C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1sc2c(c1C)c(NCC1(CCOCC1)c1ccccc1)ncn2)C(C)C
• InChI: InChI=1S/C25H32N4O3S/c1-17(2)29(11-12-30)24(31)21-18(3)20-22(27-16-28-23(20)33-21)26-15-25(9-13-32-14-10-25)19-7-5-4-6-8-19/h4-8,16-17,30H,9-15H2,1-3H3,(H,26,27,28)
• InChIKey: IHEGQOIHHDECRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-isopropyl-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-hydroxyethyl)-N-isopropyl-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: 15.572639
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3196654
• LogD (pH = 7.4): 3.3211646
• Log P: 3.321184
• 摩尔折射率: 133.4657 cm^3
• 极化性: 50.167515 Å^3
• 极化表面积: 87.58 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: 3.31
• LOG S: -4.13
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7