1-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 848532
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n12c(N3CC(C(=O)c4n(ccn4)C)CCC3)cc(nc1ccn2)COC
• Canonical SMILES: COCc1cc(N2CCCC(C2)C(=O)c2nccn2C)n2c(n1)ccn2
• InChI: InChI=1S/C18H22N6O2/c1-22-9-7-19-18(22)17(25)13-4-3-8-23(11-13)16-10-14(12-26-2)21-15-5-6-20-24(15)16/h5-7,9-10,13H,3-4,8,11-12H2,1-2H3
• InChIKey: NFTUTBUHFZMKJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5674925
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2574754
• LogD (pH = 7.4): 1.2733572
• Log P: 1.2735642
• 摩尔折射率: 107.8741 cm^3
• 极化性: 36.480793 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.15
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5