2-amino-6-cyclopropanecarbonyl-4-(5-hydroxy-2-methoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 456529
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(c2c(nc(c1C#N)N)CCN(C(=O)C1CC1)C2)c1c(ccc(c1)O)OC
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc(O)ccc1OC)CN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C20H20N4O3/c1-27-17-5-4-12(25)8-13(17)18-14(9-21)19(22)23-16-6-7-24(10-15(16)18)20(26)11-2-3-11/h4-5,8,11,25H,2-3,6-7,10H2,1H3,(H2,22,23)
• InChIKey: GXCRNJYQJWIREF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.360609
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5806417
• LogD (pH = 7.4): 1.5762826
• Log P: 1.5809892
• 摩尔折射率: 101.1618 cm^3
• 极化性: 39.113964 Å^3
• 极化表面积: 112.47 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: 1.43
• LOG S: -2.76
• 极化表面积: 112.47 Å^2
• 可自由旋转的化学键: 3