3-chloro-6-methyl-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 734363
• 分子式: C20H22ClN5O
• 平均质量: 383.87458
• 单一同位素质量: 383.15128803
• SMILES: c12c(c(nn1cc(cn2)C)C(=O)NC(CN1Cc2c(CC1)cccc2)C)Cl
• Canonical SMILES: CC(NC(=O)c1nn2c(c1Cl)ncc(c2)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H22ClN5O/c1-13-9-22-19-17(21)18(24-26(19)10-13)20(27)23-14(2)11-25-8-7-15-5-3-4-6-16(15)12-25/h3-6,9-10,14H,7-8,11-12H2,1-2H3,(H,23,27)
• InChIKey: RYHVTEQVZGEJJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-methyl-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 3-chloro-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 3-chloro-N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.305995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3857703
• LogD (pH = 7.4): 3.0443866
• Log P: 3.4301865
• 摩尔折射率: 117.5828 cm^3
• 极化性: 40.294357 Å^3
• 极化表面积: 62.53 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: 1.26
• LOG S: -3.08
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4