2-(furan-2-yl)-4-{octahydro-1H-pyrido[1,2-a]piperazin-2-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine

• ChemBase编号: 488724
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nc(nc2c1CCNCC2)c1occc1)N1CC2N(CC1)CCCC2
• Canonical SMILES: N1CCc2c(CC1)nc(nc2N1CCN2C(C1)CCCC2)c1ccco1
• InChI: InChI=1S/C20H27N5O/c1-2-10-24-11-12-25(14-15(24)4-1)20-16-6-8-21-9-7-17(16)22-19(23-20)18-5-3-13-26-18/h3,5,13,15,21H,1-2,4,6-12,14H2
• InChIKey: KZEWPLXBMLYMPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-4-{octahydro-1H-pyrido[1,2-a]piperazin-2-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine
• IUPAC传统名: 2-(furan-2-yl)-4-{octahydropyrido[1,2-a]piperazin-2-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine
• 别名: 2-(2-furyl)-4-(octahydro-2H-pyrido[1,2-a]pyrazin-2-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): -2.8608701
• LogD (pH = 7.4): 0.111943506
• Log P: 2.8716059
• 摩尔折射率: 113.8635 cm^3
• 极化性: 39.636806 Å^3
• 极化表面积: 57.43 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: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.02
• 极化表面积: 57.43 Å^2
• 可自由旋转的化学键: 2