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

• ChemBase编号: 789238
• 分子式: C16H12F2N4O2
• 平均质量: 330.2888864
• 单一同位素质量: 330.09283208
• SMILES: c1(c(c(nc2c1CNCC2)N)C#N)c1c2OC(Oc2ccc1)(F)F
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc3c1OC(O3)(F)F)CNCC2
• InChI: InChI=1S/C16H12F2N4O2/c17-16(18)23-12-3-1-2-8(14(12)24-16)13-9(6-19)15(20)22-11-4-5-21-7-10(11)13/h1-3,21H,4-5,7H2,(H2,20,22)
• InChIKey: RTBQCQFBRATXNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.426882
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.43162954
• LogD (pH = 7.4): 0.9204174
• Log P: 2.6684651
• 摩尔折射率: 79.5894 cm^3
• 极化性: 31.526852 Å^3
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.19
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 1