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

• ChemBase编号: 368686
• 分子式: C19H17N5S
• 平均质量: 347.43678
• 单一同位素质量: 347.12046657
• SMILES: c1(c2c(c(nc3c2CNCC3)N)C#N)sc(nc1)c1c(C)cccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(s1)c1ccccc1C)CNCC2
• InChI: InChI=1S/C19H17N5S/c1-11-4-2-3-5-12(11)19-23-10-16(25-19)17-13(8-20)18(21)24-15-6-7-22-9-14(15)17/h2-5,10,22H,6-7,9H2,1H3,(H2,21,24)
• InChIKey: YZNWXRMOEDQKCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.302345
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24448602
• LogD (pH = 7.4): 1.1300228
• Log P: 2.8461778
• 摩尔折射率: 110.8879 cm^3
• 极化性: 39.441093 Å^3
• 极化表面积: 87.62 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: 2
• Log P: 3.5
• LOG S: -3.98
• 极化表面积: 87.62 Å^2
• 可自由旋转的化学键: 2