1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-4-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 776746
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C17H21N7O/c1-11-10-12(2)24-15(20-21-17(24)19-11)16(25)23-7-4-13(5-8-23)14-18-6-9-22(14)3/h6,9-10,13H,4-5,7-8H2,1-3H3
• InChIKey: PHQPSHRSXQZEBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-4-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-4-(1-methylimidazol-2-yl)piperidine
• 别名: 5,7-dimethyl-3-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}[1,2,4]triazolo[4,3-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3446057
• LogD (pH = 7.4): -0.6813485
• Log P: -0.648715
• 摩尔折射率: 97.1844 cm^3
• 极化性: 34.596973 Å^3
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.2
• LOG S: -2.81
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 2