N-methyl-5-(propan-2-yl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 445079
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: n12c(cc(nc1ccn2)C(C)C)N(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: CN(c1cc(nc2n1ncc2)C(C)C)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H19N7O/c1-12(2)14-10-17(25-15(21-14)6-9-20-25)24(3)11-16-22-18(23-26-16)13-4-7-19-8-5-13/h4-10,12H,11H2,1-3H3
• InChIKey: ANLHUXBUXJJQOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(propan-2-yl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1421185
• LogD (pH = 7.4): 3.1427047
• Log P: 3.1427124
• 摩尔折射率: 119.0583 cm^3
• 极化性: 36.744953 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.11
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 5