N-methyl-5-propyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 502733
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n12c(cc(nc1ccn2)CCC)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CCCc1cc(N(Cc2onc(c2)c2cccnc2)C)n2c(n1)ccn2
• InChI: InChI=1S/C19H20N6O/c1-3-5-15-10-19(25-18(22-15)7-9-21-25)24(2)13-16-11-17(23-26-16)14-6-4-8-20-12-14/h4,6-12H,3,5,13H2,1-2H3
• InChIKey: NTOZTDOKJFNFJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-propyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-methyl-5-propyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-methyl-5-propyl-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9351447
• LogD (pH = 7.4): 2.9509983
• Log P: 2.951205
• 摩尔折射率: 109.8143 cm^3
• 极化性: 38.28125 Å^3
• 极化表面积: 72.35 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: 5
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.88
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 6