2-{1-[(1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}piperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}propan-2-amine

• ChemBase编号: 432828
• 分子式: C21H29N7O
• 平均质量: 395.50126
• 单一同位素质量: 395.24335858
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)N1CC(Cn2nnc(c2)C(N)(C)C)CCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2C(=O)N1CCCC(C1)Cn1nnc(c1)C(N)(C)C)C
• InChI: InChI=1S/C21H29N7O/c1-14-7-9-28-18(10-14)23-15(2)19(28)20(29)26-8-5-6-16(11-26)12-27-13-17(24-25-27)21(3,4)22/h7,9-10,13,16H,5-6,8,11-12,22H2,1-4H3
• InChIKey: XIVCFENQQOCSFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}piperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}propan-2-amine
• IUPAC传统名: 2-{1-[(1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}piperidin-3-yl)methyl]-1,2,3-triazol-4-yl}propan-2-amine
• 别名: 2-[1-({1-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7004294
• LogD (pH = 7.4): -0.15213065
• Log P: 1.1901292
• 摩尔折射率: 124.9774 cm^3
• 极化性: 42.557743 Å^3
• 极化表面积: 94.34 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: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.85
• 极化表面积: 94.34 Å^2
• 可自由旋转的化学键: 4