3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidine

• ChemBase编号: 515544
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CC(Cn2nnc(c2)C(C)(C)C)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)N1CCCC(C1)Cn1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C19H25N7O/c1-19(2,3)16-13-26(23-22-16)11-14-6-4-8-24(10-14)17(27)15-12-25-9-5-7-20-18(25)21-15/h5,7,9,12-14H,4,6,8,10-11H2,1-3H3
• InChIKey: BWTBXCMXXHIDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidine
• IUPAC传统名: 3-[(4-tert-butyl-1,2,3-triazol-1-yl)methyl]-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidine
• 别名: 2-({3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.781053
• LogD (pH = 7.4): 1.7810682
• Log P: 1.7810684
• 摩尔折射率: 115.0839 cm^3
• 极化性: 38.409863 Å^3
• 极化表面积: 81.21 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: 0
• Log P: 0.46
• LOG S: -2.27
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 8