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

• ChemBase编号: 478930
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: n12c(cc(n1)CN(Cc1c(cncc1)C)C)CN(CC1CNCCC1)CC2
• Canonical SMILES: CN(Cc1ccncc1C)Cc1nn2c(c1)CN(CC2)CC1CCCNC1
• InChI: InChI=1S/C21H32N6/c1-17-11-23-7-5-19(17)14-25(2)15-20-10-21-16-26(8-9-27(21)24-20)13-18-4-3-6-22-12-18/h5,7,10-11,18,22H,3-4,6,8-9,12-16H2,1-2H3
• InChIKey: QOPSNNAQAWXYCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9053457
• LogD (pH = 7.4): -1.6426266
• Log P: 1.2799852
• 摩尔折射率: 121.8056 cm^3
• 极化性: 42.738926 Å^3
• 极化表面积: 49.22 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: 1
• Log P: 0.78
• LOG S: -0.24
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 6