5-(propan-2-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 427596
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: n12c(nc(cc1NCC1(CC1)Cn1nccc1)C(C)C)ccn2
• Canonical SMILES: CC(c1cc(NCC2(CC2)Cn2cccn2)n2c(n1)ccn2)C
• InChI: InChI=1S/C17H22N6/c1-13(2)14-10-16(23-15(21-14)4-8-20-23)18-11-17(5-6-17)12-22-9-3-7-19-22/h3-4,7-10,13,18H,5-6,11-12H2,1-2H3
• InChIKey: ZUAUJUSRRPMQGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3872426
• LogD (pH = 7.4): 2.3874216
• Log P: 2.387424
• 摩尔折射率: 111.8285 cm^3
• 极化性: 33.769512 Å^3
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.62
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 6