2-(isoquinoline-1-carbonyl)-6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 778392
• 分子式: C22H19N5O2
• 平均质量: 385.41856
• 单一同位素质量: 385.15387487
• SMILES: c1(nc(on1)C)c1c2c(CN(C(=O)c3c4c(ccn3)cccc4)CC2)cnc1C
• Canonical SMILES: Cc1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)c1nccc2c1cccc2
• InChI: InChI=1S/C22H19N5O2/c1-13-19(21-25-14(2)29-26-21)17-8-10-27(12-16(17)11-24-13)22(28)20-18-6-4-3-5-15(18)7-9-23-20/h3-7,9,11H,8,10,12H2,1-2H3
• InChIKey: WIKXXBQRPSCJPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(isoquinoline-1-carbonyl)-6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 2-(isoquinoline-1-carbonyl)-6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-(1-isoquinolinylcarbonyl)-6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.461192
• LogD (pH = 7.4): 2.4844255
• Log P: 2.4847305
• 摩尔折射率: 119.6758 cm^3
• 极化性: 42.181423 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.43
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 2