N-cyclopropyl-1-{7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazine-2-carboxamide

• ChemBase编号: 411247
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: c1(C(=O)N2C(C(=O)NC3CC3)CNCC2)c(n2c(cc(=O)[nH]2)nc1)C
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cnc2n(c1C)[nH]c(=O)c2)NC1CC1
• InChI: InChI=1S/C16H20N6O3/c1-9-11(7-18-13-6-14(23)20-22(9)13)16(25)21-5-4-17-8-12(21)15(24)19-10-2-3-10/h6-7,10,12,17H,2-5,8H2,1H3,(H,19,24)(H,20,23)
• InChIKey: VSMZBBGAJFWHLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{7-methyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[(7-methyl-2-oxo-1,2-dihydropyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.052425
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.6951342
• LogD (pH = 7.4): -2.3202062
• Log P: -2.2813883
• 摩尔折射率: 100.0012 cm^3
• 极化性: 33.91202 Å^3
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.78
• LOG S: -1.5
• 极化表面积: 111.6 Å^2
• 可自由旋转的化学键: 3