2-amino-4-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-6-(pyrimidin-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 320298
• 分子式: C20H20N8
• 平均质量: 372.4264
• 单一同位素质量: 372.18109268
• SMILES: c1(c2c3c(nc(c2C#N)N)CCN(c2ncccn2)C3)c(n(nc1)C)C1CC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnn(c1C1CC1)C)CN(CC2)c1ncccn1
• InChI: InChI=1S/C20H20N8/c1-27-18(12-3-4-12)14(10-25-27)17-13(9-21)19(22)26-16-5-8-28(11-15(16)17)20-23-6-2-7-24-20/h2,6-7,10,12H,3-5,8,11H2,1H3,(H2,22,26)
• InChIKey: KLWNJGUNTXCXPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(5-cyclopropyl-1-methyl-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-(5-cyclopropyl-1-methylpyrazol-4-yl)-6-(pyrimidin-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-6-(2-pyrimidinyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.409449
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.729283
• LogD (pH = 7.4): 1.7330734
• Log P: 1.7331218
• 摩尔折射率: 119.4026 cm^3
• 极化性: 40.30104 Å^3
• 极化表面积: 109.54 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: 1
• Log P: 2.77
• LOG S: -4.55
• 极化表面积: 109.54 Å^2
• 可自由旋转的化学键: 3