2-amino-6-methyl-4-[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 457020
• 分子式: C17H16N6S
• 平均质量: 336.41414
• 单一同位素质量: 336.11571554
• SMILES: c1(c2c3c(nc(c2C#N)N)CCN(C3)C)n(c2nccs2)ccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccn1c1nccs1)CN(CC2)C
• InChI: InChI=1S/C17H16N6S/c1-22-7-4-13-12(10-22)15(11(9-18)16(19)21-13)14-3-2-6-23(14)17-20-5-8-24-17/h2-3,5-6,8H,4,7,10H2,1H3,(H2,19,21)
• InChIKey: PVTABPDCBMCLOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-methyl-4-[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-methyl-4-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-6-methyl-4-[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.388948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.705494
• LogD (pH = 7.4): 1.0230844
• Log P: 2.2600977
• 摩尔折射率: 105.3589 cm^3
• 极化性: 36.514305 Å^3
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.43
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 2