2-amino-4-(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)-6-cyclopropanecarbonyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 377157
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(c2c3c(nc(c2C#N)N)CCN(C(=O)C2CC2)C3)c(n(c(c1)C#N)C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc(n(c1C)C)C#N)CN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C20H20N6O/c1-11-14(7-13(8-21)25(11)2)18-15(9-22)19(23)24-17-5-6-26(10-16(17)18)20(27)12-3-4-12/h7,12H,3-6,10H2,1-2H3,(H2,23,24)
• InChIKey: VSWOOOREQPUJSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3209444
• LogD (pH = 7.4): 1.3214383
• Log P: 1.3214446
• 摩尔折射率: 103.122 cm^3
• 极化性: 39.056 Å^3
• 极化表面积: 111.73 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 19.20596

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.01
• 极化表面积: 111.73 Å^2
• 可自由旋转的化学键: 2