N-[1-(cyclohexylmethyl)piperidin-3-yl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 841537
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n12c(nnc1nc(cc2)C)C(=O)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: Cc1ccn2c(n1)nnc2C(=O)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C19H28N6O/c1-14-9-11-25-17(22-23-19(25)20-14)18(26)21-16-8-5-10-24(13-16)12-15-6-3-2-4-7-15/h9,11,15-16H,2-8,10,12-13H2,1H3,(H,21,26)
• InChIKey: BWMLCWKGDWJIEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-7-methyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.343568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1778393
• LogD (pH = 7.4): -0.5895972
• Log P: 1.028567
• 摩尔折射率: 104.0249 cm^3
• 极化性: 38.31933 Å^3
• 极化表面积: 75.42 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: 2.7
• LOG S: -4.11
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4