2-amino-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-6-(pyrimidin-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 359112
• 分子式: C19H18N8
• 平均质量: 358.39982
• 单一同位素质量: 358.16544262
• SMILES: c12c(c3cn(nc3)CC=C)c(c(nc1CCN(c1ncccn1)C2)N)C#N
• Canonical SMILES: C=CCn1ncc(c1)c1c2CN(CCc2nc(c1C#N)N)c1ncccn1
• InChI: InChI=1S/C19H18N8/c1-2-7-27-11-13(10-24-27)17-14(9-20)18(21)25-16-4-8-26(12-15(16)17)19-22-5-3-6-23-19/h2-3,5-6,10-11H,1,4,7-8,12H2,(H2,21,25)
• InChIKey: FEHGDSFEVXQSTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-6-(pyrimidin-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[1-(prop-2-en-1-yl)pyrazol-4-yl]-6-(pyrimidin-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 4-(1-allyl-1H-pyrazol-4-yl)-2-amino-6-(2-pyrimidinyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.411827
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8373723
• LogD (pH = 7.4): 1.8409947
• Log P: 1.841041
• 摩尔折射率: 116.2222 cm^3
• 极化性: 39.10697 Å^3
• 极化表面积: 109.54 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: 2.55
• LOG S: -4.26
• 极化表面积: 109.54 Å^2
• 可自由旋转的化学键: 4