2-cyclopentyl-4-{octahydropyrrolo[1,2-a]piperazin-2-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine

• ChemBase编号: 364077
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: c1(nc(nc2c1CCNCC2)C1CCCC1)N1CC2N(CC1)CCC2
• Canonical SMILES: N1CCc2c(CC1)c(nc(n2)C1CCCC1)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C20H31N5/c1-2-5-15(4-1)19-22-18-8-10-21-9-7-17(18)20(23-19)25-13-12-24-11-3-6-16(24)14-25/h15-16,21H,1-14H2
• InChIKey: JXSIGTLUGUEBTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-4-{octahydropyrrolo[1,2-a]piperazin-2-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine
• IUPAC传统名: 2-cyclopentyl-4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine
• 别名: 2-cyclopentyl-4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3549085
• LogD (pH = 7.4): -0.46535456
• Log P: 3.1081066
• 摩尔折射率: 102.6861 cm^3
• 极化性: 39.044262 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.42
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2