3-({[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)-N,N-dimethylthiolan-3-amine

• ChemBase编号: 432176
• 分子式: C17H26N4S
• 平均质量: 318.48014
• 单一同位素质量: 318.18781785
• SMILES: n1c2c([nH]c1CNCC1(N(C)C)CCSC1)c(c(cc2)C)C
• Canonical SMILES: CN(C1(CNCc2nc3c([nH]2)c(C)c(cc3)C)CSCC1)C
• InChI: InChI=1S/C17H26N4S/c1-12-5-6-14-16(13(12)2)20-15(19-14)9-18-10-17(21(3)4)7-8-22-11-17/h5-6,18H,7-11H2,1-4H3,(H,19,20)
• InChIKey: NLDBJZWHOBFYOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)-N,N-dimethylthiolan-3-amine
• IUPAC传统名: 3-({[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]amino}methyl)-N,N-dimethylthiolan-3-amine
• 别名: 3-({[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]amino}methyl)-N,N-dimethyltetrahydrothiophen-3-amine

理论计算性质

JChem

• Acid pKa: 12.079612
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0554568
• LogD (pH = 7.4): 0.9877422
• Log P: 2.4970684
• 摩尔折射率: 95.2763 cm^3
• 极化性: 38.33722 Å^3
• 极化表面积: 43.95 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: 3
• 质子供体: 2
• Log P: 3.08
• LOG S: -3.15
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 5