(1H-1,3-benzodiazol-2-ylmethyl)(methyl){[5-(piperidin-3-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine

• ChemBase编号: 396438
• 分子式: C22H31N7
• 平均质量: 393.52844
• 单一同位素质量: 393.26409403
• SMILES: n12c(cc(n1)CN(Cc1nc3c([nH]1)cccc3)C)CN(CC1CNCCC1)CC2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)CC1CCCNC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H31N7/c1-27(16-22-24-20-6-2-3-7-21(20)25-22)14-18-11-19-15-28(9-10-29(19)26-18)13-17-5-4-8-23-12-17/h2-3,6-7,11,17,23H,4-5,8-10,12-16H2,1H3,(H,24,25)
• InChIKey: FNKVNPUCXUFLMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-1,3-benzodiazol-2-ylmethyl)(methyl){[5-(piperidin-3-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine
• IUPAC传统名: (1H-1,3-benzodiazol-2-ylmethyl)(methyl){[5-(piperidin-3-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine
• 别名: (1H-benzimidazol-2-ylmethyl)methyl{[5-(3-piperidinylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 11.516953
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0297327
• LogD (pH = 7.4): -1.5092201
• Log P: 1.1346006
• 摩尔折射率: 127.1588 cm^3
• 极化性: 46.20959 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.33
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6