N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-6-methylpyridine-3-carboxamide

• ChemBase编号: 620543
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c([nH]c2c1cccc2)CN1CC(CNC(=O)c2cnc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cn1)C(=O)NCC1CCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N5O/c1-14-6-7-16(11-21-14)20(26)22-10-15-8-9-25(12-15)13-19-23-17-4-2-3-5-18(17)24-19/h2-7,11,15H,8-10,12-13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: FZEJNSNDCRZASP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-6-methylpyridine-3-carboxamide
• IUPAC传统名: N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-6-methylpyridine-3-carboxamide
• 别名: N-{[1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-6-methylnicotinamide

理论计算性质

Provided by Chembridge

• Log P: 2.28
• LOG S: -3.69
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 100.8871 cm^3
• 极化性: 39.793476 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.47953
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7852679
• LogD (pH = 7.4): 0.8296944
• Log P: 1.1295526