6-methyl-5-{5-[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 386629
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(c2nc(c3c4c(cnc3C)CNCC4)no2)sc(nc1C)C(C)C
• Canonical SMILES: Cc1nc(sc1c1onc(n1)c1c(C)ncc2c1CCNC2)C(C)C
• InChI: InChI=1S/C18H21N5OS/c1-9(2)18-21-11(4)15(25-18)17-22-16(23-24-17)14-10(3)20-8-12-7-19-6-5-13(12)14/h8-9,19H,5-7H2,1-4H3
• InChIKey: QMJFHPRBSHODCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-[5-(2-isopropyl-4-methyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(2-isopropyl-4-methyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3023363
• LogD (pH = 7.4): 1.2581575
• Log P: 2.80386
• 摩尔折射率: 119.4051 cm^3
• 极化性: 38.112514 Å^3
• 极化表面积: 76.73 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: 1
• Log P: 2.16
• LOG S: -2.63
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 3