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

• ChemBase编号: 666417
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(c(c(nc1CCN(C2)c1cc2c(OCO2)cc1)N)C#N)C1CNCCC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1C1CCCNC1)CN(CC2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23N5O2/c22-9-15-20(13-2-1-6-24-10-13)16-11-26(7-5-17(16)25-21(15)23)14-3-4-18-19(8-14)28-12-27-18/h3-4,8,13,24H,1-2,5-7,10-12H2,(H2,23,25)
• InChIKey: QIWLFIQQZIFLTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2H-1,3-benzodioxol-5-yl)-4-(piperidin-3-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2H-1,3-benzodioxol-5-yl)-4-(piperidin-3-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-6-(1,3-benzodioxol-5-yl)-4-(3-piperidinyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.791307
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1303824
• LogD (pH = 7.4): -0.29113188
• Log P: 2.0856822
• 摩尔折射率: 107.5205 cm^3
• 极化性: 40.246994 Å^3
• 极化表面积: 96.43 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: 3.29
• LOG S: -4.02
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 2