N-({1-[(2-methoxypyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-4-carboxamide

• ChemBase编号: 611592
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c(nccc1)OC)CN1CC(CNC(=O)c2ccncc2)CC1
• Canonical SMILES: COc1ncccc1CN1CCC(C1)CNC(=O)c1ccncc1
• InChI: InChI=1S/C18H22N4O2/c1-24-18-16(3-2-7-20-18)13-22-10-6-14(12-22)11-21-17(23)15-4-8-19-9-5-15/h2-5,7-9,14H,6,10-13H2,1H3,(H,21,23)
• InChIKey: LBTOKHWDXKGQNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxypyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-4-carboxamide
• IUPAC传统名: N-({1-[(2-methoxypyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-4-carboxamide
• 别名: N-({1-[(2-methoxypyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.17019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5411437
• LogD (pH = 7.4): 0.21615991
• Log P: 0.85787165
• 摩尔折射率: 92.6779 cm^3
• 极化性: 35.32563 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: 0.57
• LOG S: -2.07
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6