2-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 337419
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c12c(cnn1cc(CN1C(Cc3c(C1)cccc3)C(=O)N)cn2)c1ccccc1
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C23H21N5O/c24-22(29)21-10-18-8-4-5-9-19(18)15-27(21)13-16-11-25-23-20(12-26-28(23)14-16)17-6-2-1-3-7-17/h1-9,11-12,14,21H,10,13,15H2,(H2,24,29)
• InChIKey: XSCJCRKXGVRAGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.754769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2061265
• LogD (pH = 7.4): 2.8685436
• Log P: 2.8889534
• 摩尔折射率: 123.0268 cm^3
• 极化性: 44.168858 Å^3
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.88
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 4