2-amino-4-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrimidine-5-carboxamide

• ChemBase编号: 348640
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(c(nc(nc1)N)c1ccccc1)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H21N7O/c20-19-23-12-16(17(24-19)13-5-2-1-3-6-13)18(27)22-10-14-9-15-11-21-7-4-8-26(15)25-14/h1-3,5-6,9,12,21H,4,7-8,10-11H2,(H,22,27)(H2,20,23,24)
• InChIKey: PBNHQKXLWHIGRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-4-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrimidine-5-carboxamide
• 别名: 2-amino-4-phenyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.346033
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.2792377
• LogD (pH = 7.4): -0.6495
• Log P: 0.6075774
• 摩尔折射率: 115.1237 cm^3
• 极化性: 39.78641 Å^3
• 极化表面积: 110.75 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: 3
• Log P: 0.14
• LOG S: -3.28
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 4