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

• ChemBase编号: 592002
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c12n(nc(c1)CN(Cc1cnccc1)C)CCN(C(=O)N1CCCC1)C2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)C(=O)N1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C19H26N6O/c1-22(13-16-5-4-6-20-12-16)14-17-11-18-15-24(9-10-25(18)21-17)19(26)23-7-2-3-8-23/h4-6,11-12H,2-3,7-10,13-15H2,1H3
• InChIKey: ZPDRSQSBHQJQNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(pyridin-3-ylmethyl){[5-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine
• IUPAC传统名: methyl(pyridin-3-ylmethyl){[5-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine
• 别名: N-methyl-1-(3-pyridinyl)-N-{[5-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6275818
• LogD (pH = 7.4): 0.32103646
• Log P: 0.36714658
• 摩尔折射率: 112.1711 cm^3
• 极化性: 38.495388 Å^3
• 极化表面积: 57.5 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: 0
• Log P: 0.3
• LOG S: -2.05
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4