2-amino-4-{2-phenylimidazo[1,2-a]pyrimidin-3-yl}-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 547690
• 分子式: C21H17N7
• 平均质量: 367.40658
• 单一同位素质量: 367.15454358
• SMILES: c1(c(nc2n1cccn2)c1ccccc1)c1c(c(nc2c1CNCC2)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c(nc3n1cccn3)c1ccccc1)CNCC2
• InChI: InChI=1S/C21H17N7/c22-11-14-17(15-12-24-9-7-16(15)26-20(14)23)19-18(13-5-2-1-3-6-13)27-21-25-8-4-10-28(19)21/h1-6,8,10,24H,7,9,12H2,(H2,23,26)
• InChIKey: JTRGUXQIILXGCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{2-phenylimidazo[1,2-a]pyrimidin-3-yl}-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-{2-phenylimidazo[1,2-a]pyrimidin-3-yl}-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(2-phenylimidazo[1,2-a]pyrimidin-3-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.331314
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6584517
• LogD (pH = 7.4): -0.30092257
• Log P: 1.4396132
• 摩尔折射率: 109.1259 cm^3
• 极化性: 42.670654 Å^3
• 极化表面积: 104.92 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.37
• 极化表面积: 104.92 Å^2
• 可自由旋转的化学键: 2