2-amino-4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-6-propyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 672561
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c12c(c3scc(c3)C#CCO)c(c(nc1CCN(C2)CCC)N)C#N
• Canonical SMILES: CCCN1CCc2c(C1)c(c1scc(c1)C#CCO)c(c(n2)N)C#N
• InChI: InChI=1S/C19H20N4OS/c1-2-6-23-7-5-16-15(11-23)18(14(10-20)19(21)22-16)17-9-13(12-25-17)4-3-8-24/h9,12,24H,2,5-8,11H2,1H3,(H2,21,22)
• InChIKey: CFHWNAASDQLYAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-6-propyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-6-propyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]-6-propyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.090433
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.33649603
• LogD (pH = 7.4): 1.4341587
• Log P: 2.3985078
• 摩尔折射率: 99.6576 cm^3
• 极化性: 38.81303 Å^3
• 极化表面积: 86.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.48
• LOG S: -4.0
• 极化表面积: 86.17 Å^2
• 可自由旋转的化学键: 5