dimethyl({3-[2-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]propyl})amine

• ChemBase编号: 660518
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: c12n(nnn1)ccc(C(=O)N1CC(c3n(ccn3)CCCN(C)C)CCC1)c2
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1ccn2c(c1)nnn2)C
• InChI: InChI=1S/C19H26N8O/c1-24(2)8-4-10-25-12-7-20-18(25)16-5-3-9-26(14-16)19(28)15-6-11-27-17(13-15)21-22-23-27/h6-7,11-13,16H,3-5,8-10,14H2,1-2H3
• InChIKey: NXSGKGGABQMPEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({3-[2-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]propyl})amine
• IUPAC传统名: dimethyl({3-[2-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidin-3-yl)imidazol-1-yl]propyl})amine
• 别名: N,N-dimethyl-3-{2-[1-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propan-1-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.249867
• LogD (pH = 7.4): -1.4364394
• Log P: 0.83340967
• 摩尔折射率: 119.8415 cm^3
• 极化性: 39.936485 Å^3
• 极化表面积: 84.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.91
• LOG S: -2.52
• 极化表面积: 84.45 Å^2
• 可自由旋转的化学键: 6