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

• ChemBase编号: 633787
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(c2c(nc1N)CCNC2)C(Cc1cc2c(OCO2)cc1)C)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1C(Cc1ccc3c(c1)OCO3)C)CNCC2
• InChI: InChI=1S/C19H20N4O2/c1-11(6-12-2-3-16-17(7-12)25-10-24-16)18-13(8-20)19(21)23-15-4-5-22-9-14(15)18/h2-3,7,11,22H,4-6,9-10H2,1H3,(H2,21,23)
• InChIKey: BFEQPVAMOJEVGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.823708
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.51686585
• LogD (pH = 7.4): 1.0426377
• Log P: 2.451877
• 摩尔折射率: 95.2701 cm^3
• 极化性: 36.07216 Å^3
• 极化表面积: 93.19 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: 5
• 质子供体: 2
• Log P: 3.3
• LOG S: -3.73
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 3