N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylpyridine-2-carboxamide

• ChemBase编号: 446915
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(n(ccn1)CC)CN1CC(CNC(=O)c2ncccc2C)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(C1)CNC(=O)c1ncccc1C
• InChI: InChI=1S/C18H25N5O/c1-3-23-10-8-19-16(23)13-22-9-6-15(12-22)11-21-18(24)17-14(2)5-4-7-20-17/h4-5,7-8,10,15H,3,6,9,11-13H2,1-2H3,(H,21,24)
• InChIKey: TWZIECSDBPYYKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylpyridine-2-carboxamide
• IUPAC传统名: N-({1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylpyridine-2-carboxamide
• 别名: N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylpyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.9598675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63567674
• LogD (pH = 7.4): 0.8155271
• Log P: 1.07321
• 摩尔折射率: 94.6544 cm^3
• 极化性: 35.89054 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.44
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6