N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1,8-naphthyridine-2-carboxamide

• ChemBase编号: 621454
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c2ncccc2ccc1C(=O)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc2c(n1)nccc2)C
• InChI: InChI=1S/C18H24N4O/c1-13(2)11-22-9-7-14(12-22)10-20-18(23)16-6-5-15-4-3-8-19-17(15)21-16/h3-6,8,13-14H,7,9-12H2,1-2H3,(H,20,23)
• InChIKey: HAHQTZWNWQMHAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1,8-naphthyridine-2-carboxamide
• IUPAC传统名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1,8-naphthyridine-2-carboxamide
• 别名: N-[(1-isobutylpyrrolidin-3-yl)methyl]-1,8-naphthyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.527547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4143145
• LogD (pH = 7.4): -0.36974514
• Log P: 2.0270975
• 摩尔折射率: 92.3118 cm^3
• 极化性: 35.590862 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.02
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5