6-methyl-2-(oxan-4-ylmethyl)-5-[5-(1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 461788
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(nc(c2n[nH]cc2)on1)c1c2c(CN(CC2)CC2CCOCC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1n[nH]cc1)CCN(C2)CC1CCOCC1
• InChI: InChI=1S/C20H24N6O2/c1-13-18(19-23-20(28-25-19)17-2-6-22-24-17)16-3-7-26(12-15(16)10-21-13)11-14-4-8-27-9-5-14/h2,6,10,14H,3-5,7-9,11-12H2,1H3,(H,22,24)
• InChIKey: BMNLWFWGDHCZPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(oxan-4-ylmethyl)-5-[5-(1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 6-methyl-2-(oxan-4-ylmethyl)-5-[5-(1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-(tetrahydro-2H-pyran-4-ylmethyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 10.595103
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6555562
• LogD (pH = 7.4): 1.1433929
• Log P: 2.167915
• 摩尔折射率: 128.0826 cm^3
• 极化性: 40.952545 Å^3
• 极化表面积: 92.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.12
• 极化表面积: 92.96 Å^2
• 可自由旋转的化学键: 4