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

• ChemBase编号: 369903
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CC(Cn2nnc(c2)C2CCCC2)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)N1CCCC(C1)Cn1nnc(c1)C1CCCC1
• InChI: InChI=1S/C20H25N7O/c28-19(18-13-26-10-4-8-21-20(26)22-18)25-9-3-5-15(11-25)12-27-14-17(23-24-27)16-6-1-2-7-16/h4,8,10,13-16H,1-3,5-7,9,11-12H2
• InChIKey: FHGORRZYJHYCIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidine
• IUPAC传统名: 3-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidine
• 别名: 2-({3-[(4-cyclopentyl-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): 1.6504496
• LogD (pH = 7.4): 1.6504654
• Log P: 1.6504655
• 摩尔折射率: 117.9827 cm^3
• 极化性: 39.525677 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: 1.19
• LOG S: -2.98
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 5