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

• ChemBase编号: 473915
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c2c3c(nc(c2C#N)N)CCN(C(=O)C2CC2)C3)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)c1c(C#N)c(N)nc2c1CN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C20H24N6O/c1-3-7-26-12(2)15(10-23-26)18-14(9-21)19(22)24-17-6-8-25(11-16(17)18)20(27)13-4-5-13/h10,13H,3-8,11H2,1-2H3,(H2,22,24)
• InChIKey: VOKSWSGBFXOLGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclopropanecarbonyl-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclopropanecarbonyl-4-(5-methyl-1-propylpyrazol-4-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-6-(cyclopropylcarbonyl)-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.14971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5485986
• LogD (pH = 7.4): 1.5489727
• Log P: 1.5489775
• 摩尔折射率: 116.0434 cm^3
• 极化性: 40.007534 Å^3
• 极化表面积: 100.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.06
• 极化表面积: 100.83 Å^2
• 可自由旋转的化学键: 4