2-methyl-6-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 423327
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n12c(=O)c(C(=O)N3C(CCn4c(ncc4)C)CCCC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1cc2n(n1)c(=O)c(c[nH]2)C(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C19H24N6O2/c1-13-11-17-21-12-16(19(27)25(17)22-13)18(26)24-8-4-3-5-15(24)6-9-23-10-7-20-14(23)2/h7,10-12,15,21H,3-6,8-9H2,1-2H3
• InChIKey: RERIRTGXWLKNPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carbonyl}-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-6-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}carbonyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.88213
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.548198
• LogD (pH = 7.4): 0.21959363
• Log P: 0.4646739
• 摩尔折射率: 102.1671 cm^3
• 极化性: 38.063313 Å^3
• 极化表面积: 85.05 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: 4
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.76
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 4