N-(prop-2-en-1-yl)-7-{pyrazolo[1,5-a]pyridine-3-carbonyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 656019
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCc2c(ncnc2CC1)NCC=C
• Canonical SMILES: C=CCNc1ncnc2c1CCN(CC2)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C19H20N6O/c1-2-8-20-18-14-6-10-24(11-7-16(14)21-13-22-18)19(26)15-12-23-25-9-4-3-5-17(15)25/h2-5,9,12-13H,1,6-8,10-11H2,(H,20,21,22)
• InChIKey: IIMCEQKLAFMWPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(prop-2-en-1-yl)-7-{pyrazolo[1,5-a]pyridine-3-carbonyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(prop-2-en-1-yl)-7-{pyrazolo[1,5-a]pyridine-3-carbonyl}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-allyl-7-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.749413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7051404
• LogD (pH = 7.4): 1.7582744
• Log P: 1.7589968
• 摩尔折射率: 113.2834 cm^3
• 极化性: 37.64663 Å^3
• 极化表面积: 75.42 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.88
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4