N-methyl-3-({3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)pyridin-2-amine

• ChemBase编号: 619147
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: c1(c(nccc1)NC)CN1CC(c2cc(ncc2)c2ccncc2)CC1
• Canonical SMILES: CNc1ncccc1CN1CCC(C1)c1ccnc(c1)c1ccncc1
• InChI: InChI=1S/C21H23N5/c1-22-21-19(3-2-8-25-21)15-26-12-7-18(14-26)17-6-11-24-20(13-17)16-4-9-23-10-5-16/h2-6,8-11,13,18H,7,12,14-15H2,1H3,(H,22,25)
• InChIKey: BKXPXNZVSYULPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-({3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)pyridin-2-amine
• IUPAC传统名: N-methyl-3-({3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)pyridin-2-amine
• 别名: 3-{[3-(2,4'-bipyridin-4-yl)pyrrolidin-1-yl]methyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.99251145
• LogD (pH = 7.4): 0.69345695
• Log P: 2.266511
• 摩尔折射率: 105.5091 cm^3
• 极化性: 41.139435 Å^3
• 极化表面积: 53.94 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: 2.35
• LOG S: -2.72
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5