N-(6-cyanopyridin-3-yl)-4-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}benzamide

• ChemBase编号: 613307
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: C(=O)(Nc1cnc(C#N)cc1)c1ccc(CN2CC(CC2)N(C)C)cc1
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)c1ccc(cc1)CN1CCC(C1)N(C)C
• InChI: InChI=1S/C20H23N5O/c1-24(2)19-9-10-25(14-19)13-15-3-5-16(6-4-15)20(26)23-18-8-7-17(11-21)22-12-18/h3-8,12,19H,9-10,13-14H2,1-2H3,(H,23,26)
• InChIKey: NMKHBOKIMNHDQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-cyanopyridin-3-yl)-4-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}benzamide
• IUPAC传统名: N-(6-cyanopyridin-3-yl)-4-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}benzamide
• 别名: N-(6-cyanopyridin-3-yl)-4-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.302472
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5640786
• LogD (pH = 7.4): -0.16466166
• Log P: 1.9976479
• 摩尔折射率: 103.9126 cm^3
• 极化性: 39.088085 Å^3
• 极化表面积: 72.26 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: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.76
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 5