5-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 433088
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c1(nc(c(o1)C)CN1Cc2c(nc(s2)N)CC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1oc(c(n1)CN1CCc2c(C1)sc(n2)N)C)OC
• InChI: InChI=1S/C19H22N4O3S/c1-11-15(9-23-7-6-14-17(10-23)27-19(20)22-14)21-18(26-11)13-8-12(24-2)4-5-16(13)25-3/h4-5,8H,6-7,9-10H2,1-3H3,(H2,20,22)
• InChIKey: MPPMRLPHWFTEHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.752905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9888577
• LogD (pH = 7.4): 2.1946342
• Log P: 2.2877362
• 摩尔折射率: 114.4762 cm^3
• 极化性: 39.99114 Å^3
• 极化表面积: 86.64 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: 6
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.9
• 极化表面积: 86.64 Å^2
• 可自由旋转的化学键: 5