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

• ChemBase编号: 733507
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c12c(c(c(nc1CCN(C2)C(C)C)N)C#N)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc(OC)c3c(c1)OCO3)CN(CC2)C(C)C
• InChI: InChI=1S/C20H22N4O3/c1-11(2)24-5-4-15-14(9-24)18(13(8-21)20(22)23-15)12-6-16(25-3)19-17(7-12)26-10-27-19/h6-7,11H,4-5,9-10H2,1-3H3,(H2,22,23)
• InChIKey: UJNAOGJFCNEFQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.510717
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.31527135
• LogD (pH = 7.4): 1.4583762
• Log P: 2.2744803
• 摩尔折射率: 102.4448 cm^3
• 极化性: 40.09819 Å^3
• 极化表面积: 93.63 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: 6
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.07
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 3