N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 837085
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H26N6O3/c1-23-12-16(18(27)21-19(23)28)17(26)20-10-13-9-15-11-24(7-8-25(15)22-13)14-5-3-2-4-6-14/h9,12,14H,2-8,10-11H2,1H3,(H,20,26)(H,21,27,28)
• InChIKey: SAGJJGMZNDOZPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-methyl-2,4-dioxo-3H-pyrimidine-5-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.000001
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0984645
• LogD (pH = 7.4): -0.4005666
• Log P: -0.1282976
• 摩尔折射率: 114.1184 cm^3
• 极化性: 39.304142 Å^3
• 极化表面积: 99.57 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: 2
• Log P: -0.84
• LOG S: -2.61
• 极化表面积: 105.02 Å^2
• 可自由旋转的化学键: 4