2-[(2-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 750759
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: n12c(cc(n1)CN1CC(CC1)N(C)C)CN(Cc1c(c(=O)c(c[nH]1)C)C)CC2
• Canonical SMILES: CN(C1CCN(C1)Cc1nn2c(c1)CN(CC2)Cc1[nH]cc(c(=O)c1C)C)C
• InChI: InChI=1S/C21H32N6O/c1-15-10-22-20(16(2)21(15)28)14-26-7-8-27-19(13-26)9-17(23-27)11-25-6-5-18(12-25)24(3)4/h9-10,18H,5-8,11-14H2,1-4H3,(H,22,28)
• InChIKey: RUHRLQMJQJPDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-[(2-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[2-{[3-(dimethylamino)-1-pyrrolidinyl]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}-3,5-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.837614
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7750325
• LogD (pH = 7.4): -1.2379104
• Log P: 0.8192863
• 摩尔折射率: 125.4509 cm^3
• 极化性: 43.31768 Å^3
• 极化表面积: 56.64 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: 1
• Log P: -0.37
• LOG S: -0.68
• 极化表面积: 60.4 Å^2
• 可自由旋转的化学键: 5