(3S)-1-(5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}furan-2-carbonyl)-N,N-dimethylazepan-3-amine

• ChemBase编号: 353244
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c1(C(=O)N2C[C@@H](N(C)C)CCCC2)oc(cc1)CSc1nc(cc(n1)C)C
• Canonical SMILES: Cc1nc(SCc2ccc(o2)C(=O)N2CCCC[C@@H](C2)N(C)C)nc(c1)C
• InChI: InChI=1S/C20H28N4O2S/c1-14-11-15(2)22-20(21-14)27-13-17-8-9-18(26-17)19(25)24-10-6-5-7-16(12-24)23(3)4/h8-9,11,16H,5-7,10,12-13H2,1-4H3/t16-/m0/s1
• InChIKey: JETJDGAWUJVGPR-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-(5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}furan-2-carbonyl)-N,N-dimethylazepan-3-amine
• IUPAC传统名: (3S)-1-(5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}furan-2-carbonyl)-N,N-dimethylazepan-3-amine
• 别名: (3S)-1-(5-{[(4,6-dimethylpyrimidin-2-yl)thio]methyl}-2-furoyl)-N,N-dimethylazepan-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.91311216
• LogD (pH = 7.4): 0.6847448
• Log P: 2.2912846
• 摩尔折射率: 110.3975 cm^3
• 极化性: 41.81826 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 2.67
• LOG S: -4.31
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5