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

• ChemBase编号: 509234
• 分子式: C19H18N8O
• 平均质量: 374.39922
• 单一同位素质量: 374.16035724
• SMILES: c12c(c(c(nc1CCN(c1ncccn1)C2)N)C#N)c1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)c1c(C#N)c(N)nc2c1CN(CC2)c1ncccn1
• InChI: InChI=1S/C19H18N8O/c1-28-11-16-24-8-12(9-25-16)17-13(7-20)18(21)26-15-3-6-27(10-14(15)17)19-22-4-2-5-23-19/h2,4-5,8-9H,3,6,10-11H2,1H3,(H2,21,26)
• InChIKey: RNDSYKVUZLUDRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.407959
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 1.1333432
• LogD (pH = 7.4): 1.1367272
• Log P: 1.1367705
• 摩尔折射率: 105.8982 cm^3
• 极化性: 39.606106 Å^3
• 极化表面积: 126.73 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: 7
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.34
• 极化表面积: 126.73 Å^2
• 可自由旋转的化学键: 4