N,N-dimethyl-1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}azepan-4-amine

• ChemBase编号: 347332
• 分子式: C14H26N4S
• 平均质量: 282.44804
• 单一同位素质量: 282.18781785
• SMILES: c1(c(nns1)C(C)C)CN1CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)Cc1snnc1C(C)C)C
• InChI: InChI=1S/C14H26N4S/c1-11(2)14-13(19-16-15-14)10-18-8-5-6-12(7-9-18)17(3)4/h11-12H,5-10H2,1-4H3
• InChIKey: FFKQUCWAPYGLGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}azepan-4-amine
• IUPAC传统名: 1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-N,N-dimethylazepan-4-amine
• 别名: 1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-N,N-dimethyl-4-azepanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.07086
• LogD (pH = 7.4): -0.2376819
• Log P: 2.5548806
• 摩尔折射率: 82.5714 cm^3
• 极化性: 31.59172 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.18
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4