N,4-dimethyl-5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-amine

• ChemBase编号: 351569
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: c1(c2nc(c3c4c(cnc3C)CNCC4)no2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)c1onc(n1)c1c(C)ncc2c1CCNC2)C
• InChI: InChI=1S/C16H18N6OS/c1-8-12(11-4-5-18-6-10(11)7-19-8)14-21-15(23-22-14)13-9(2)20-16(17-3)24-13/h7,18H,4-6H2,1-3H3,(H,17,20)
• InChIKey: QQLVRMMWMGUMKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-amine
• IUPAC传统名: N,4-dimethyl-5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-amine
• 别名: N,4-dimethyl-5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.4406595
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4516163
• LogD (pH = 7.4): 0.10894702
• Log P: 1.6546562
• 摩尔折射率: 115.4301 cm^3
• 极化性: 35.652542 Å^3
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.31
• LOG S: -1.81
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 3