N-cyclopropyl-5-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 835867
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(nn2c(c1)CN(C(=O)c1nc(nc(c1)CC(C)C)C)CC2)C(=O)NC1CC1
• Canonical SMILES: CC(Cc1nc(C)nc(c1)C(=O)N1CCn2c(C1)cc(n2)C(=O)NC1CC1)C
• InChI: InChI=1S/C20H26N6O2/c1-12(2)8-15-9-18(22-13(3)21-15)20(28)25-6-7-26-16(11-25)10-17(24-26)19(27)23-14-4-5-14/h9-10,12,14H,4-8,11H2,1-3H3,(H,23,27)
• InChIKey: SKKBCDMZOKXEJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-[(6-isobutyl-2-methylpyrimidin-4-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.166529
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3753171
• LogD (pH = 7.4): 1.3753753
• Log P: 1.3753761
• 摩尔折射率: 116.4533 cm^3
• 极化性: 39.31352 Å^3
• 极化表面积: 93.01 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: 1.17
• LOG S: -2.98
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5