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

• ChemBase编号: 788251
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC2N(CC1)CCC2
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCN2C(C1)CCC2)CC
• InChI: InChI=1S/C19H28N6O/c1-3-22(4-2)12-15-10-20-18-17(11-21-25(18)13-15)19(26)24-9-8-23-7-5-6-16(23)14-24/h10-11,13,16H,3-9,12,14H2,1-2H3
• InChIKey: TUVALERLKACOBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl[(3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)methyl]amine
• IUPAC传统名: diethyl[(3-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)methyl]amine
• 别名: N-ethyl-N-{[3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.8264256
• LogD (pH = 7.4): -1.3254378
• Log P: 0.91866183
• 摩尔折射率: 113.9466 cm^3
• 极化性: 38.9224 Å^3
• 极化表面积: 56.98 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: 5
• 质子供体: 0
• Log P: -0.88
• LOG S: -2.36
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 5