diethyl({[3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine

• ChemBase编号: 464107
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCc2c(C1)cccc2)CC
• InChI: InChI=1S/C21H25N5O/c1-3-24(4-2)13-16-11-22-20-19(12-23-26(20)14-16)21(27)25-10-9-17-7-5-6-8-18(17)15-25/h5-8,11-12,14H,3-4,9-10,13,15H2,1-2H3
• InChIKey: SJBNALMOXLNHLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({[3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• IUPAC传统名: {[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}diethylamine
• 别名: N-{[3-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}-N-ethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45425814
• LogD (pH = 7.4): 1.30617
• Log P: 2.3703394
• 摩尔折射率: 118.6075 cm^3
• 极化性: 40.343567 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.48
• LOG S: -2.26
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5