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

• ChemBase编号: 638765
• 分子式: C19H27N5O3S
• 平均质量: 405.51438
• 单一同位素质量: 405.18346075
• SMILES: c1(c(c2c(s1)ncnc2N[C@@H]1C(=O)NCCCC1)C)C(=O)N(C(C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1sc2c(c1C)c(ncn2)N[C@H]1CCCCNC1=O)C(C)C
• InChI: InChI=1S/C19H27N5O3S/c1-11(2)24(8-9-25)19(27)15-12(3)14-16(21-10-22-18(14)28-15)23-13-6-4-5-7-20-17(13)26/h10-11,13,25H,4-9H2,1-3H3,(H,20,26)(H,21,22,23)/t13-/m0/s1
• InChIKey: PPNLHYLWSCTLEQ-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5-methyl-4-{[(3S)-2-oxoazepan-3-yl]amino}-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-isopropyl-5-methyl-4-{[(3S)-2-oxoazepan-3-yl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-hydroxyethyl)-N-isopropyl-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: 13.408452
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.3434112
• LogD (pH = 7.4): 1.3446156
• Log P: 1.3446313
• 摩尔折射率: 110.3699 cm^3
• 极化性: 41.224983 Å^3
• 极化表面积: 107.45 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: 3
• Log P: 1.47
• LOG S: -2.66
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 5