2-(dimethylamino)-N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 388918
• 分子式: C18H26N8O2
• 平均质量: 386.45144
• 单一同位素质量: 386.21787211
• SMILES: c12n(nc(c1)CNC(=O)c1c(nc(nc1)N(C)C)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CN(C(=O)N1CCn2c(C1)cc(n2)CNC(=O)c1cnc(nc1C)N(C)C)C
• InChI: InChI=1S/C18H26N8O2/c1-12-15(10-20-17(21-12)23(2)3)16(27)19-9-13-8-14-11-25(18(28)24(4)5)6-7-26(14)22-13/h8,10H,6-7,9,11H2,1-5H3,(H,19,27)
• InChIKey: AWOCCNMDOLYZCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4-methylpyrimidine-5-carboxamide
• 别名: 2-[({[2-(dimethylamino)-4-methylpyrimidin-5-yl]carbonyl}amino)methyl]-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.905289
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.69438714
• LogD (pH = 7.4): -0.69338214
• Log P: -0.6933692
• 摩尔折射率: 117.8498 cm^3
• 极化性: 38.94354 Å^3
• 极化表面积: 99.49 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: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.59
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 4