[(2S)-1-(5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidin-2-yl]methanol

• ChemBase编号: 820514
• 分子式: C25H30N4O3S
• 平均质量: 466.5957
• 单一同位素质量: 466.20386184
• SMILES: c1(c(c2c(s1)ncnc2NCC1(c2ccccc2)CCOCC1)C)C(=O)N1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1sc2c(c1C)c(ncn2)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C25H30N4O3S/c1-17-20-22(26-15-25(9-12-32-13-10-25)18-6-3-2-4-7-18)27-16-28-23(20)33-21(17)24(31)29-11-5-8-19(29)14-30/h2-4,6-7,16,19,30H,5,8-15H2,1H3,(H,26,27,28)/t19-/m0/s1
• InChIKey: HQZFILNOHATPCJ-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-(5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-(5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidin-2-yl]methanol
• 别名: {(2S)-1-[(5-methyl-4-{[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}thieno[2,3-d]pyrimidin-6-yl)carbonyl]-2-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.093703
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0118473
• LogD (pH = 7.4): 3.0133462
• Log P: 3.0133655
• 摩尔折射率: 131.5095 cm^3
• 极化性: 49.4441 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.42
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6