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

• ChemBase编号: 349852
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c1(n2c(nc1C)cccc2)C(=O)N1CC(Cn2nnc(c2)C(N)(C)C)CCC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccc2)N1CCCC(C1)Cn1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C20H27N7O/c1-14-18(27-10-5-4-8-17(27)22-14)19(28)25-9-6-7-15(11-25)12-26-13-16(23-24-26)20(2,3)21/h4-5,8,10,13,15H,6-7,9,11-12,21H2,1-3H3
• InChIKey: MJIJQFYIIJFRNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-{2-methylimidazo[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-methylimidazo[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-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-2-

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2092285
• LogD (pH = 7.4): -0.66548336
• Log P: 0.67670774
• 摩尔折射率: 119.9362 cm^3
• 极化性: 40.795307 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: 0.4
• LOG S: -2.32
• 极化表面积: 94.34 Å^2
• 可自由旋转的化学键: 4