N-cyclopentyl-6-methyl-5-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 702154
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nc(C2(CC2)C)on1)c1c2c(CN(C(=O)NC3CCCC3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)C1(C)CC1)C)NC1CCCC1
• InChI: InChI=1S/C21H27N5O2/c1-13-17(18-24-19(28-25-18)21(2)8-9-21)16-7-10-26(12-14(16)11-22-13)20(27)23-15-5-3-4-6-15/h11,15H,3-10,12H2,1-2H3,(H,23,27)
• InChIKey: HIIYCFGFELVVNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-6-methyl-5-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: N-cyclopentyl-6-methyl-5-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: N-cyclopentyl-6-methyl-5-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.543229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1238954
• LogD (pH = 7.4): 3.1470497
• Log P: 3.1473536
• 摩尔折射率: 116.9708 cm^3
• 极化性: 40.612072 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.19
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3