2-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 532111
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c12n(ncc1CN1C(Cc3c(C1)cccc3)C(=O)N)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1Cc2ccccc2CC1C(=O)N
• InChI: InChI=1S/C19H21N5O/c1-12-7-13(2)24-19(22-12)16(9-21-24)11-23-10-15-6-4-3-5-14(15)8-17(23)18(20)25/h3-7,9,17H,8,10-11H2,1-2H3,(H2,20,25)
• InChIKey: JHLRUSCRFPNHFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.69952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0080708
• LogD (pH = 7.4): 1.5582932
• Log P: 1.5726595
• 摩尔折射率: 107.6318 cm^3
• 极化性: 36.71174 Å^3
• 极化表面积: 76.52 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: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.47
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 3