N1-(3-methylpyridin-2-yl)-N2-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]ethane-1,2-diamine

• ChemBase编号: 681468
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: n12c(nc(cc1NCCNc1ncccc1C)C(C)C)ccn2
• Canonical SMILES: Cc1cccnc1NCCNc1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C17H22N6/c1-12(2)14-11-16(23-15(22-14)6-8-21-23)18-9-10-20-17-13(3)5-4-7-19-17/h4-8,11-12,18H,9-10H2,1-3H3,(H,19,20)
• InChIKey: DHLSICAKFFHIFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(3-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-(3-methylpyridin-2-yl)ethane-1,2-diamine
• 别名: N-(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N'-(3-methylpyridin-2-yl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5017408
• LogD (pH = 7.4): 2.5841653
• Log P: 2.7546396
• 摩尔折射率: 104.4942 cm^3
• 极化性: 34.250225 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