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

• ChemBase编号: 484862
• 分子式: C21H21N5OS
• 平均质量: 391.48934
• 单一同位素质量: 391.14668132
• SMILES: c1(ncc(s1)CN1Cc2c(c(C#N)c(nc2)C)CC1)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Nc1ncc(s1)CN1CCc2c(C1)cnc(c2C#N)C
• InChI: InChI=1S/C21H21N5OS/c1-14-18(9-22)17-7-8-26(12-15(17)10-23-14)13-16-11-24-21(28-16)25-19-5-3-4-6-20(19)27-2/h3-6,10-11H,7-8,12-13H2,1-2H3,(H,24,25)
• InChIKey: OUFYZGUMZHKNRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.856258
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1682742
• LogD (pH = 7.4): 3.1552546
• Log P: 3.2065349
• 摩尔折射率: 110.0943 cm^3
• 极化性: 41.72469 Å^3
• 极化表面积: 74.07 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: 5
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.39
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 5