4-amino-2-{4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile

• ChemBase编号: 471620
• 分子式: C17H18F2N6O
• 平均质量: 360.3612264
• 单一同位素质量: 360.15101567
• SMILES: n1c(N2CCN(Cc3c(cc(cc3F)OC)F)CC2)ncc(c1N)C#N
• Canonical SMILES: COc1cc(F)c(c(c1)F)CN1CCN(CC1)c1ncc(c(n1)N)C#N
• InChI: InChI=1S/C17H18F2N6O/c1-26-12-6-14(18)13(15(19)7-12)10-24-2-4-25(5-3-24)17-22-9-11(8-20)16(21)23-17/h6-7,9H,2-5,10H2,1H3,(H2,21,22,23)
• InChIKey: LNXHHBCRHHEGFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-{4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-{4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile
• 别名: 4-amino-2-[4-(2,6-difluoro-4-methoxybenzyl)piperazin-1-yl]pyrimidine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.592726
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8328965
• LogD (pH = 7.4): 2.1514869
• Log P: 2.1575184
• 摩尔折射率: 95.3911 cm^3
• 极化性: 34.208115 Å^3
• 极化表面积: 91.3 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: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.38
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 4