1-(cyclobutylmethyl)-3-hydroxy-3-{[methyl({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)amino]methyl}piperidin-2-one

• ChemBase编号: 775710
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN(CC1(C(=O)N(CC2CCC2)CCC1)O)C
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC1CCC1)Cc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C19H26N4O3S/c1-22(11-15-20-14-6-9-27-16(14)17(24)21-15)12-19(26)7-3-8-23(18(19)25)10-13-4-2-5-13/h6,9,13,26H,2-5,7-8,10-12H2,1H3,(H,20,21,24)
• InChIKey: XMYFQQMUCVXEGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-hydroxy-3-{[methyl({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-hydroxy-3-{[methyl({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)amino]methyl}piperidin-2-one
• 别名: 2-{[{[1-(cyclobutylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}(methyl)amino]methyl}thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.063976586
• LogD (pH = 7.4): 0.8644147
• Log P: 0.9249688
• 摩尔折射率: 105.4953 cm^3
• 极化性: 39.55882 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.983164

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.99
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 6