4-amino-2-{4-[(8-methoxy-2H-chromen-3-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile

• ChemBase编号: 584131
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1c(N2CCN(CC3=Cc4c(OC3)c(OC)ccc4)CC2)ncc(c1N)C#N
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCN(CC1)c1ncc(c(n1)N)C#N
• InChI: InChI=1S/C20H22N6O2/c1-27-17-4-2-3-15-9-14(13-28-18(15)17)12-25-5-7-26(8-6-25)20-23-11-16(10-21)19(22)24-20/h2-4,9,11H,5-8,12-13H2,1H3,(H2,22,23,24)
• InChIKey: VLWDRXBFIXSOCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-{4-[(8-methoxy-2H-chromen-3-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-{4-[(8-methoxy-2H-chromen-3-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile
• 别名: 4-amino-2-{4-[(8-methoxy-2H-chromen-3-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.592726
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.5509997
• LogD (pH = 7.4): 1.7210785
• Log P: 1.8055261
• 摩尔折射率: 109.5355 cm^3
• 极化性: 40.08177 Å^3
• 极化表面积: 100.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.5
• 极化表面积: 100.53 Å^2
• 可自由旋转的化学键: 4