1-(3-methylpyridin-4-yl)-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1,4-diazepane

• ChemBase编号: 850425
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C18H20N6O/c1-14-12-19-6-4-16(14)22-7-3-8-23(11-10-22)18(25)15-13-21-24-9-2-5-20-17(15)24/h2,4-6,9,12-13H,3,7-8,10-11H2,1H3
• InChIKey: HPDIDIPTWCMNLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1,4-diazepane
• 别名: 3-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.060444362
• LogD (pH = 7.4): 0.12064634
• Log P: 1.0449135
• 摩尔折射率: 106.9437 cm^3
• 极化性: 35.31801 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.11
• LOG S: -2.02
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2