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

• ChemBase编号: 837655
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(nc(c2nc(cs2)C(C)C)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1scc(n1)C(C)C)CCNC2
• InChI: InChI=1S/C17H19N5OS/c1-9(2)13-8-24-17(20-13)16-21-15(22-23-16)14-10(3)19-7-11-6-18-5-4-12(11)14/h7-9,18H,4-6H2,1-3H3
• InChIKey: MQGVRMNGCXAXAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.017824678
• LogD (pH = 7.4): 1.5428708
• Log P: 3.0881152
• 摩尔折射率: 125.1457 cm^3
• 极化性: 35.698196 Å^3
• 极化表面积: 76.73 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.36
• 极化表面积: 76.73 Å^2