N-[(1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}piperidin-3-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 611222
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: n1c2n(nc1CN1CC(CNC(=O)c3[nH]c4c(c3)cccc4)CCC1)cccn2
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)NCC1CCCN(C1)Cc1nn2c(n1)nccc2
• InChI: InChI=1S/C21H23N7O/c29-20(18-11-16-6-1-2-7-17(16)24-18)23-12-15-5-3-9-27(13-15)14-19-25-21-22-8-4-10-28(21)26-19/h1-2,4,6-8,10-11,15,24H,3,5,9,12-14H2,(H,23,29)
• InChIKey: XTJLYWJYTVCHEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}piperidin-3-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: N-[(1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}piperidin-3-yl)methyl]-1H-indole-2-carboxamide
• 别名: N-{[1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.370688
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2999648
• LogD (pH = 7.4): 2.0738108
• Log P: 2.1021085
• 摩尔折射率: 122.8376 cm^3
• 极化性: 42.83889 Å^3
• 极化表面积: 91.21 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: 5
• 质子供体: 2
• Log P: 2.13
• LOG S: -4.97
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 5