1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 460721
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1CC(C(=O)c2n(ccn2)C)CCC1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C19H22N6O2/c1-12-9-16-21-15(10-13(2)25(16)22-12)19(27)24-7-4-5-14(11-24)17(26)18-20-6-8-23(18)3/h6,8-10,14H,4-5,7,11H2,1-3H3
• InChIKey: LXICDQNJWPSZSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: {1-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.689092
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1173751
• LogD (pH = 7.4): 1.1335442
• Log P: 1.133755
• 摩尔折射率: 111.3883 cm^3
• 极化性: 37.353256 Å^3
• 极化表面积: 85.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.16
• LOG S: -3.04
• 极化表面积: 85.39 Å^2
• 可自由旋转的化学键: 3