N-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-4-{[(3S)-2-oxoazepan-3-yl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 475755
• 分子式: C18H25N5O3S
• 平均质量: 391.4878
• 单一同位素质量: 391.16781069
• SMILES: c1(c(c2c(s1)ncnc2N[C@@H]1C(=O)NCCCC1)C)C(=O)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)c1sc2c(c1C)c(ncn2)N[C@H]1CCCCNC1=O)(C)C
• InChI: InChI=1S/C18H25N5O3S/c1-10-12-14(22-11-6-4-5-7-19-15(11)25)20-9-21-17(12)27-13(10)16(26)23-18(2,3)8-24/h9,11,24H,4-8H2,1-3H3,(H,19,25)(H,23,26)(H,20,21,22)/t11-/m0/s1
• InChIKey: BHTBFTWTQBWGML-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-4-{[(3S)-2-oxoazepan-3-yl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-4-{[(3S)-2-oxoazepan-3-yl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-5-methyl-4-{[(3S)-2-oxo-3-azepanyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.43322
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.0434878
• LogD (pH = 7.4): 1.044708
• Log P: 1.044724
• 摩尔折射率: 105.3628 cm^3
• 极化性: 39.393726 Å^3
• 极化表面积: 116.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 1.39
• LOG S: -3.07
• 极化表面积: 116.24 Å^2
• 可自由旋转的化学键: 5