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

• ChemBase编号: 464554
• 分子式: C25H32N4O2S
• 平均质量: 452.61218
• 单一同位素质量: 452.22459728
• SMILES: c1(c(c2c(s1)ncnc2NCC1(c2ccccc2)CCOCC1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1sc2c(c1C)c(ncn2)NCC1(CCOCC1)c1ccccc1)C
• InChI: InChI=1S/C25H32N4O2S/c1-4-5-13-29(3)24(30)21-18(2)20-22(27-17-28-23(20)32-21)26-16-25(11-14-31-15-12-25)19-9-7-6-8-10-19/h6-10,17H,4-5,11-16H2,1-3H3,(H,26,27,28)
• InChIKey: PUJVTQMZZCIHTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N,5-dimethyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-butyl-N,5-dimethyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-butyl-N,5-dimethyl-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: 18.604454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.560277
• LogD (pH = 7.4): 4.561783
• Log P: 4.561802
• 摩尔折射率: 131.8796 cm^3
• 极化性: 49.537903 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 4.36
• LOG S: -4.91
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6