2,3,5-trimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 827482
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: Cc1cc(NCC2Cc3ccccc3CN2C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H25N5/c1-13-9-19(25-20(22-13)14(2)15(3)23-25)21-11-18-10-16-7-5-6-8-17(16)12-24(18)4/h5-9,18,21H,10-12H2,1-4H3
• InChIKey: XOYYBHOGLVLHJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5-trimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,3,5-trimethyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,3,5-trimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-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): 0.15264761
• LogD (pH = 7.4): 1.9264061
• Log P: 2.8339767
• 摩尔折射率: 113.0564 cm^3
• 极化性: 38.33308 Å^3
• 极化表面积: 45.46 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: 3.72
• LOG S: -3.81
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 3