2,3,5-trimethyl-N-[1-(6-methylpyridin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 852033
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC(c1cnc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(cn1)C(Nc1cc(C)nc2n1nc(c2C)C)C
• InChI: InChI=1S/C17H21N5/c1-10-6-7-15(9-18-10)14(5)20-16-8-11(2)19-17-12(3)13(4)21-22(16)17/h6-9,14,20H,1-5H3
• InChIKey: AFSXNHBQLSGESS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5-trimethyl-N-[1-(6-methylpyridin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,3,5-trimethyl-N-[1-(6-methylpyridin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,3,5-trimethyl-N-[1-(6-methylpyridin-3-yl)ethyl]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): 1.7669084
• LogD (pH = 7.4): 2.0408893
• Log P: 2.0459495
• 摩尔折射率: 98.9109 cm^3
• 极化性: 32.94611 Å^3
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -2.53
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 3