4-{octahydropyrrolo[1,2-a]piperazin-2-yl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine

• ChemBase编号: 504521
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N1CC2N(CC1)CCC2
• Canonical SMILES: c1ccc(cc1)c1nc(N2CCN3C(C2)CCC3)c2c(n1)CNCC2
• InChI: InChI=1S/C20H25N5/c1-2-5-15(6-3-1)19-22-18-13-21-9-8-17(18)20(23-19)25-12-11-24-10-4-7-16(24)14-25/h1-3,5-6,16,21H,4,7-14H2
• InChIKey: UVYCJIJZVLMBNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{octahydropyrrolo[1,2-a]piperazin-2-yl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine
• IUPAC传统名: 4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine
• 别名: 4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5569823
• LogD (pH = 7.4): 0.84706247
• Log P: 3.2049901
• 摩尔折射率: 112.1722 cm^3
• 极化性: 39.173145 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: 1.71
• LOG S: -2.1
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2