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

• ChemBase编号: 641373
• 分子式: C17H16N4OS
• 平均质量: 324.40014
• 单一同位素质量: 324.10448215
• SMILES: c12c(c(c(nc1CCN(C(=O)c1sccc1)C2)N)C#N)C1CC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1C1CC1)CN(CC2)C(=O)c1cccs1
• InChI: InChI=1S/C17H16N4OS/c18-8-11-15(10-3-4-10)12-9-21(6-5-13(12)20-16(11)19)17(22)14-2-1-7-23-14/h1-2,7,10H,3-6,9H2,(H2,19,20)
• InChIKey: GGELWFJKLJCSBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-cyclopropyl-6-(thiophene-2-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-cyclopropyl-6-(thiophene-2-carbonyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-cyclopropyl-6-(2-thienylcarbonyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1616962
• LogD (pH = 7.4): 2.1635199
• Log P: 2.1635432
• 摩尔折射率: 90.1313 cm^3
• 极化性: 33.034866 Å^3
• 极化表面积: 83.01 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: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.31
• 极化表面积: 83.01 Å^2
• 可自由旋转的化学键: 2