N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 610402
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c1(nc2n(n1)cccn2)C(=O)NC1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C17H19N7O/c25-16(15-21-17-19-7-2-8-24(17)22-15)20-14-4-9-23(10-5-14)12-13-3-1-6-18-11-13/h1-3,6-8,11,14H,4-5,9-10,12H2,(H,20,25)
• InChIKey: VJLAMHQNZZVNFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[1-(pyridin-3-ylmethyl)piperidin-4-yl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.90192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6538149
• LogD (pH = 7.4): 0.083588205
• Log P: 0.62791556
• 摩尔折射率: 105.1477 cm^3
• 极化性: 34.9265 Å^3
• 极化表面积: 88.31 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: 6
• 质子供体: 1
• Log P: -0.46
• LOG S: -1.28
• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 4