N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,2,3,5-tetramethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 601819
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: n12c(c(c(n2)C)C)nc(cc1N(Cc1n[nH]c(c1)C1CC1)C)C
• Canonical SMILES: Cc1cc(N(Cc2n[nH]c(c2)C2CC2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H22N6/c1-10-7-16(23-17(18-10)11(2)12(3)21-23)22(4)9-14-8-15(20-19-14)13-5-6-13/h7-8,13H,5-6,9H2,1-4H3,(H,19,20)
• InChIKey: WBFALODBPVDAJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,2,3,5-tetramethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,2,3,5-tetramethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,2,3,5-tetramethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 14.068599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3594868
• LogD (pH = 7.4): 2.3599231
• Log P: 2.3599288
• 摩尔折射率: 101.8006 cm^3
• 极化性: 33.607933 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.32
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 4