({3-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine

• ChemBase编号: 649236
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CC[C@H]2[C@H](C1)CCCC2)CC
• InChI: InChI=1S/C21H31N5O/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/h11-12,14,17-18H,3-10,13,15H2,1-2H3/t17-,18-/m0/s1
• InChIKey: UQKOPFNIJGOCHP-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine
• IUPAC传统名: ({3-[(4aS,8aR)-octahydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine
• 别名: N-ethyl-N-({3-[(4aS*,8aR*)-octahydroisoquinolin-2(1H)-ylcarbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2908569
• LogD (pH = 7.4): 1.4695703
• Log P: 2.5337472
• 摩尔折射率: 119.2473 cm^3
• 极化性: 41.07542 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: 1.14
• LOG S: -2.87
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5