(7-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H,2H-naphtho[2,1-b]furan-2-yl)methanamine

• ChemBase编号: 431174
• 分子式: C19H16N4O
• 平均质量: 316.35654
• 单一同位素质量: 316.13241115
• SMILES: c1(c2n(nc1)cccn2)c1cc2c(c3c(OC(C3)CN)cc2)cc1
• Canonical SMILES: NCC1Oc2c(C1)c1ccc(cc1cc2)c1cnn2c1nccc2
• InChI: InChI=1S/C19H16N4O/c20-10-14-9-16-15-4-2-13(8-12(15)3-5-18(16)24-14)17-11-22-23-7-1-6-21-19(17)23/h1-8,11,14H,9-10,20H2
• InChIKey: SLSXXKRSZNJUNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (7-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H,2H-naphtho[2,1-b]furan-2-yl)methanamine
• IUPAC传统名: (7-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H,2H-naphtho[2,1-b]furan-2-yl)methanamine
• 别名: 1-(7-pyrazolo[1,5-a]pyrimidin-3-yl-1,2-dihydronaphtho[2,1-b]furan-2-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5308296
• LogD (pH = 7.4): 0.55451065
• Log P: 2.4346752
• 摩尔折射率: 102.7528 cm^3
• 极化性: 37.840298 Å^3
• 极化表面积: 65.44 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: 1
• Log P: 1.4
• LOG S: -2.81
• 极化表面积: 65.44 Å^2
• 可自由旋转的化学键: 2