5-{2-[(dimethylamino)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-N-phenylpyrimidin-2-amine

• ChemBase编号: 596941
• 分子式: C21H25N7O
• 平均质量: 391.4695
• 单一同位素质量: 391.21205846
• SMILES: c12n(nc(c1)CN(C)C)CCCN(C(=O)c1cnc(nc1)Nc1ccccc1)C2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)C(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C21H25N7O/c1-26(2)14-18-11-19-15-27(9-6-10-28(19)25-18)20(29)16-12-22-21(23-13-16)24-17-7-4-3-5-8-17/h3-5,7-8,11-13H,6,9-10,14-15H2,1-2H3,(H,22,23,24)
• InChIKey: TZLKMMXWCLWMGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(dimethylamino)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-N-phenylpyrimidin-2-amine
• IUPAC传统名: 5-{2-[(dimethylamino)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-N-phenylpyrimidin-2-amine
• 别名: 5-{[2-[(dimethylamino)methyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]carbonyl}-N-phenyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.808039
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2244082
• LogD (pH = 7.4): 1.248441
• Log P: 1.4500774
• 摩尔折射率: 124.3367 cm^3
• 极化性: 42.193394 Å^3
• 极化表面积: 79.18 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: -0.18
• LOG S: -3.21
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5