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

• ChemBase编号: 351576
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: n12c(nc(cc1NCC1N(Cc3c(C1)cccc3)C)C)ccn2
• Canonical SMILES: CN1Cc2ccccc2CC1CNc1cc(C)nc2n1ncc2
• InChI: InChI=1S/C18H21N5/c1-13-9-18(23-17(21-13)7-8-20-23)19-11-16-10-14-5-3-4-6-15(14)12-22(16)2/h3-9,16,19H,10-12H2,1-2H3
• InChIKey: OUVYYYLCPMMGHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)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): -0.49159482
• LogD (pH = 7.4): 1.2819118
• Log P: 2.1891851
• 摩尔折射率: 103.4237 cm^3
• 极化性: 34.808273 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: 2.8
• LOG S: -2.83
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 3