2-amino-4-(2-phenylpyrimidin-5-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 525545
• 分子式: C19H16N6
• 平均质量: 328.37054
• 单一同位素质量: 328.14364454
• SMILES: c1(c(c2c(nc1N)CCNC2)c1cnc(nc1)c1ccccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)c1ccccc1)CNCC2
• InChI: InChI=1S/C19H16N6/c20-8-14-17(15-11-22-7-6-16(15)25-18(14)21)13-9-23-19(24-10-13)12-4-2-1-3-5-12/h1-5,9-10,22H,6-7,11H2,(H2,21,25)
• InChIKey: KJQBLNKUHYYUGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2-phenylpyrimidin-5-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-phenylpyrimidin-5-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(2-phenyl-5-pyrimidinyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.419079
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0351342
• LogD (pH = 7.4): 0.40240553
• Log P: 2.1520286
• 摩尔折射率: 107.828 cm^3
• 极化性: 38.12865 Å^3
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.11
• LOG S: -2.65
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 2