2-methoxy-N-({1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-4-carboxamide

• ChemBase编号: 581863
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(n(ccn1)C)CN1CC(CNC(=O)c2cc(ncc2)OC)CC1
• Canonical SMILES: COc1nccc(c1)C(=O)NCC1CCN(C1)Cc1nccn1C
• InChI: InChI=1S/C17H23N5O2/c1-21-8-6-18-15(21)12-22-7-4-13(11-22)10-20-17(23)14-3-5-19-16(9-14)24-2/h3,5-6,8-9,13H,4,7,10-12H2,1-2H3,(H,20,23)
• InChIKey: INXZMAWKNOIMIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-4-carboxamide
• IUPAC传统名: 2-methoxy-N-({1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-4-carboxamide
• 别名: 2-methoxy-N-({1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.8084545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4387678
• LogD (pH = 7.4): 0.0010166896
• Log P: 0.25391656
• 摩尔折射率: 92.0133 cm^3
• 极化性: 34.81545 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.03
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6