5-ethyl-2,3-dimethyl-N-[(1-propyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 330057
• 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(cc2NCc1cn(nc1)CCC)CC
• Canonical SMILES: CCCn1ncc(c1)CNc1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C17H24N6/c1-5-7-22-11-14(10-19-22)9-18-16-8-15(6-2)20-17-12(3)13(4)21-23(16)17/h8,10-11,18H,5-7,9H2,1-4H3
• InChIKey: ZJLVPMCGTCBAHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-[(1-propyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-[(1-propylpyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-[(1-propyl-1H-pyrazol-4-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): 2.7230077
• LogD (pH = 7.4): 2.723398
• Log P: 2.7234027
• 摩尔折射率: 114.8604 cm^3
• 极化性: 34.33237 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: 3.13
• LOG S: -4.15
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 6