2-amino-4-cyclopropyl-6-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 352562
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)c1ncccc1)N)C#N)C1CC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1C1CC1)CN(CC2)C(=O)c1ccccn1
• InChI: InChI=1S/C18H17N5O/c19-9-12-16(11-4-5-11)13-10-23(8-6-14(13)22-17(12)20)18(24)15-3-1-2-7-21-15/h1-3,7,11H,4-6,8,10H2,(H2,20,22)
• InChIKey: SWSHZLXWCWFFRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-cyclopropyl-6-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-cyclopropyl-6-(pyridine-2-carbonyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-cyclopropyl-6-(2-pyridinylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.553816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4169774
• LogD (pH = 7.4): 1.4188163
• Log P: 1.4188398
• 摩尔折射率: 90.7125 cm^3
• 极化性: 33.455147 Å^3
• 极化表面积: 95.9 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.25
• 极化表面积: 95.9 Å^2
• 可自由旋转的化学键: 2