N1-(4-methylpyridin-2-yl)-N2-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]ethane-1,2-diamine

• ChemBase编号: 694274
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: n12c(nc(cc1NCCNc1nccc(c1)C)C(C)C)ccn2
• Canonical SMILES: Cc1ccnc(c1)NCCNc1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C17H22N6/c1-12(2)14-11-17(23-16(22-14)5-7-21-23)20-9-8-19-15-10-13(3)4-6-18-15/h4-7,10-12,20H,8-9H2,1-3H3,(H,18,19)
• InChIKey: HFEFPUHJNXAACL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(4-methylpyridin-2-yl)-N2-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]ethane-1,2-diamine
• IUPAC传统名: N2-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(4-methylpyridin-2-yl)ethane-1,2-diamine
• 别名: (5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl){2-[(4-methyl-2-pyridinyl)amino]ethyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3977264
• LogD (pH = 7.4): 2.4606264
• Log P: 2.7546396
• 摩尔折射率: 104.4942 cm^3
• 极化性: 34.24862 Å^3
• 极化表面积: 67.14 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: 2
• Log P: 3.13
• LOG S: -4.14
• 极化表面积: 67.14 Å^2
• 可自由旋转的化学键: 6