5-ethyl-2,3-dimethyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 502129
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1n(ccn1)CCC)CC
• Canonical SMILES: CCCn1ccnc1CNc1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C17H24N6/c1-5-8-22-9-7-18-16(22)11-19-15-10-14(6-2)20-17-12(3)13(4)21-23(15)17/h7,9-10,19H,5-6,8,11H2,1-4H3
• InChIKey: DZCLSWGUXDFIER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-[(1-propylimidazol-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-[(1-propyl-1H-imidazol-2-yl)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): 1.9365151
• LogD (pH = 7.4): 2.457062
• Log P: 2.4739153
• 摩尔折射率: 103.1355 cm^3
• 极化性: 34.339783 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: 3.0
• LOG S: -4.04
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 6