1,3-dimethyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 437931
• 分子式: C19H28N6O3
• 平均质量: 388.46402
• 单一同位素质量: 388.22228879
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1nn2c(c1)CN(CC(C)C)CCC2)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C19H28N6O3/c1-13(2)11-24-6-5-7-25-15(12-24)8-14(21-25)10-20-18(27)16-9-17(26)23(4)19(28)22(16)3/h8-9,13H,5-7,10-12H2,1-4H3,(H,20,27)
• InChIKey: RGCHTHFKIYGUKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.881339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0004563
• LogD (pH = 7.4): -1.2470568
• Log P: -0.13563798
• 摩尔折射率: 117.8415 cm^3
• 极化性: 40.020557 Å^3
• 极化表面积: 90.78 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: 0.49
• LOG S: -2.45
• 极化表面积: 94.16 Å^2
• 可自由旋转的化学键: 5