dimethyl[2-(2-{1-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl}-1H-imidazol-1-yl)ethyl]amine

• ChemBase编号: 465297
• 分子式: C17H28N6S
• 平均质量: 348.50942
• 单一同位素质量: 348.20961593
• SMILES: s1c(nnc1C(C)C)N1CCC(c2n(ccn2)CCN(C)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)c1nnc(s1)C(C)C)C
• InChI: InChI=1S/C17H28N6S/c1-13(2)16-19-20-17(24-16)23-8-5-14(6-9-23)15-18-7-10-22(15)12-11-21(3)4/h7,10,13-14H,5-6,8-9,11-12H2,1-4H3
• InChIKey: YZPITPXHBUESRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(2-{1-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl}-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: (2-{2-[1-(5-isopropyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(5-isopropyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 摩尔折射率: 101.0407 cm^3
• 极化性: 37.44808 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3580768
• LogD (pH = 7.4): 0.82047427
• Log P: 2.42379

Provided by Chembridge

• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -1.66