2-methoxy-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 626360
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(C(=O)NCC2CN(Cc3ncccc3)CC2)c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)NCC1CCN(C1)Cc1ccccn1
• InChI: InChI=1S/C18H22N4O2/c1-24-18-16(6-4-9-20-18)17(23)21-11-14-7-10-22(12-14)13-15-5-2-3-8-19-15/h2-6,8-9,14H,7,10-13H2,1H3,(H,21,23)
• InChIKey: QCGPUHQXONCFFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• 别名: 2-methoxy-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.10493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1489488
• LogD (pH = 7.4): 0.5256829
• Log P: 0.9393435
• 摩尔折射率: 92.1557 cm^3
• 极化性: 35.329235 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -1.02
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6