dimethyl({2-[2-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]ethyl})amine

• ChemBase编号: 747851
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n12c(nnn1)ccc(C(=O)N1CCC(c3n(ccn3)CCN(C)C)CC1)c2
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1ccc2n(c1)nnn2)C
• InChI: InChI=1S/C18H24N8O/c1-23(2)11-12-24-10-7-19-17(24)14-5-8-25(9-6-14)18(27)15-3-4-16-20-21-22-26(16)13-15/h3-4,7,10,13-14H,5-6,8-9,11-12H2,1-2H3
• InChIKey: WAQSHZSGTQMFAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[2-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]ethyl})amine
• IUPAC传统名: dimethyl({2-[2-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-4-yl)imidazol-1-yl]ethyl})amine
• 别名: N,N-dimethyl-2-{2-[1-(tetrazolo[1,5-a]pyridin-6-ylcarbonyl)-4-piperidinyl]-1H-imidazol-1-yl}ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.8785934
• LogD (pH = 7.4): -0.91365916
• Log P: 0.6175425
• 摩尔折射率: 115.1301 cm^3
• 极化性: 38.099453 Å^3
• 极化表面积: 84.45 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: 6
• 质子供体: 0
• Log P: -1.17
• LOG S: -2.2
• 极化表面积: 84.45 Å^2
• 可自由旋转的化学键: 5