N-{[3-(dimethylamino)thiolan-3-yl]methyl}-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

• ChemBase编号: 767667
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: c1(nc(c(c(n1)C)CCC(=O)NCC1(N(C)C)CCSC1)C)O
• Canonical SMILES: O=C(CCc1c(C)nc(nc1C)O)NCC1(CSCC1)N(C)C
• InChI: InChI=1S/C16H26N4O2S/c1-11-13(12(2)19-15(22)18-11)5-6-14(21)17-9-16(20(3)4)7-8-23-10-16/h5-10H2,1-4H3,(H,17,21)(H,18,19,22)
• InChIKey: TXCDTKLFRRZZCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• IUPAC传统名: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• 别名: N-{[3-(dimethylamino)tetrahydro-3-thienyl]methyl}-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.3616085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2166739
• LogD (pH = 7.4): -0.49488473
• Log P: 0.7659532
• 摩尔折射率: 94.1101 cm^3
• 极化性: 36.173904 Å^3
• 极化表面积: 78.35 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: 1.55
• LOG S: -2.99
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6