N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-6-methylpyridine-3-carboxamide

• ChemBase编号: 729905
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: C(=O)(c1cnc(cc1)C)NCC1CN(Cc2nc[nH]c2)CC1
• Canonical SMILES: Cc1ccc(cn1)C(=O)NCC1CCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C16H21N5O/c1-12-2-3-14(7-18-12)16(22)19-6-13-4-5-21(9-13)10-15-8-17-11-20-15/h2-3,7-8,11,13H,4-6,9-10H2,1H3,(H,17,20)(H,19,22)
• InChIKey: ITHSZWQTEZETJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-6-methylpyridine-3-carboxamide
• IUPAC传统名: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-6-methylpyridine-3-carboxamide
• 别名: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-6-methylnicotinamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.06
• LOG S: -2.64
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 2
• LogD (pH = 5.5): -2.2566438
• LogD (pH = 7.4): -0.6985166
• Log P: -0.26687017
• 摩尔折射率: 85.0822 cm^3
• 极化性: 32.285084 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: 12.884326
• 质子受体: 4